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

C38H38F6N6O4S2 — CID 91340137

IUPAC4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane
SMILESCCC.CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O2S.C17H14F3N3O2S.C3H8/c1-2-12-3-5-13(6-4-12)16-11-17(18(19,20)21)23-24(16)14-7-9-15(10-8-14)27(22,25)26;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-3-2/h3-11H,2H2,1H3,(H2,22,25,26);2-10H,1H3,(H2,21,24,25);3H2,1-2H3
InChIKeyASVXYMWYKXPTNJ-UHFFFAOYSA-N
MW820.88 g/mol
LogP8.70
Rot. Bonds7

About 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane

4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane (PubChem CID 91340137) has the molecular formula C38H38F6N6O4S2 and a molecular weight of 820.88 g/mol. Its IUPAC name is 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane.

Molecular Properties

Compound Name4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane
PubChem CID91340137
Molecular FormulaC38H38F6N6O4S2
Molecular Weight820.88 g/mol
Exact Mass820.23
IUPAC Name4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane
SMILESCCC.CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O2S.C17H14F3N3O2S.C3H8/c1-2-12-3-5-13(6-4-12)16-11-17(18(19,20)21)23-24(16)14-7-9-15(10-8-14)27(22,25)26;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-3-2/h3-11H,2H2,1H3,(H2,22,25,26);2-10H,1H3,(H2,21,24,25);3H2,1-2H3
InChIKeyASVXYMWYKXPTNJ-UHFFFAOYSA-N
XLogP8.70
TPSA155.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.88
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Desmethyl Celecoxib
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4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
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4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
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4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
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4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
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2-Methyl-Celecoxib
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane?
The IUPAC name of 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane (CID 91340137) is 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane.
What is the SMILES notation for 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane?
The canonical SMILES for 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane is CCC.CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane?
The InChIKey is ASVXYMWYKXPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S.C17H14F3N3O2S.C3H8/c1-2-12-3-5-13(6-4-12)16-11-17(18(19,20)21)23-24(16)14-7-9-15(10-8-14)27(22,25)26;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-3-2/h3-11H,2H2,1H3,(H2,22,25,26);2-10H,1H3,(H2,21,24,25);3H2,1-2H3.
What are the key properties of 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane?
4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane has a molecular weight of 820.88 g/mol, XLogP of 8.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propane is sourced from PubChem (CID 91340137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).