5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid

C18H14F3N3O4S — CID 91418560

IUPAC5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-10-2-4-11(5-3-10)14-9-16(18(19,20)21)23-24(14)12-6-7-15(29(22,27)28)13(8-12)17(25)26/h2-9H,1H3,(H,25,26)(H2,22,27,28)
InChIKeyUMOINECDMVSRLQ-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.21
Rot. Bonds4

About 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid

5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid (PubChem CID 91418560) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid.

Molecular Properties

Compound Name5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid
PubChem CID91418560
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-10-2-4-11(5-3-10)14-9-16(18(19,20)21)23-24(14)12-6-7-15(29(22,27)28)13(8-12)17(25)26/h2-9H,1H3,(H,25,26)(H2,22,27,28)
InChIKeyUMOINECDMVSRLQ-UHFFFAOYSA-N
XLogP3.21
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
4-{5-(3-Tert-Butylphenyl)-1-[4-(Methylsulfonyl)phenyl]-1h-Pyrazol-3-Yl}benzoic Acid
CID 121225443
2-Hydroxymethyl-4-(5-m-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 9822883
2-Hydroxymethyl-4-(5-p-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 44364629
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
4-[5-(3,5-Di-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic Acid
CID 90407674
methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53319031
[5-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate
CID 71461641
4-[5-(3-Tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127049314
2-Hydroxymethyl-4-(5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 9843737
4-[5-(2-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-2-hydroxymethyl-benzenesulfonamide
CID 44364344
4-[5-(3-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-2-hydroxymethyl-benzenesulfonamide
CID 44364565

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid?
The IUPAC name of 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid (CID 91418560) is 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid.
What is the SMILES notation for 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid?
The canonical SMILES for 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid?
The InChIKey is UMOINECDMVSRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-10-2-4-11(5-3-10)14-9-16(18(19,20)21)23-24(14)12-6-7-15(29(22,27)28)13(8-12)17(25)26/h2-9H,1H3,(H,25,26)(H2,22,27,28).
What are the key properties of 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid?
5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid has a molecular weight of 425.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid is sourced from PubChem (CID 91418560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).