CAS No.: 169590-42-5 — Celecoxib (塞来西布)

1. Primary Information

English name:	Celecoxib
CAS No.:	169590-42-5
Molecular formula:	C₁₇H₁₄F₃N₃O₂S
Molecular weight:	381.4 g/mol
SMILES:	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
Structural class:
Other identifiers:	4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide Celebrex celecoxib SC 58635 SC-58635

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	192	-20℃	in stock	-
Kehua Intelligence	1g	98%	24	-20℃	in stock	-
Kehua Intelligence	5g	98%	38	-20℃	in stock	-
Kehua Intelligence	25g	98%	128	-20℃	in stock	-
Kehua Intelligence	100g	98%	432	-20℃	in stock	-
Kehua Intelligence	250g	98%	800	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 40 42 0 0 0 0 0 0 0999 V2000 4.7676 -1.6195 -0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -1.1414 0.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -2.7198 -1.0181 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -2.6771 1.1609 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -2.5060 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.3433 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.6091 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -1.6491 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -2.4846 1.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.6098 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.8476 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 1.8763 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 0.3453 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 -1.0599 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.0736 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -2.0021 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -1.3212 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 2.5033 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 2.4740 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.1643 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.2401 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 4.3255 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 3.7278 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 3.6985 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.8842 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 5.6351 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 1.0660 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 0.8828 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.7316 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 2.0620 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 1.9975 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.5406 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.1494 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.2074 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 4.1532 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 6.2224 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 6.2376 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 5.4730 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.4879 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -2.0089 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4.2 InChI

InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)