2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid

C25H17ClF3N3O3 — CID 59631868

IUPAC2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C25H17ClF3N3O3/c1-14-6-11-19(17(12-14)24(34)35)30-23(33)16-9-7-15(8-10-16)21-13-22(25(27,28)29)31-32(21)20-5-3-2-4-18(20)26/h2-13H,1H3,(H,30,33)(H,34,35)
InChIKeyWIFSUQUQFLQEJF-UHFFFAOYSA-N
MW499.88 g/mol
LogP6.47
Rot. Bonds5

About 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid

2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid (PubChem CID 59631868) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid
PubChem CID59631868
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Name2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C25H17ClF3N3O3/c1-14-6-11-19(17(12-14)24(34)35)30-23(33)16-9-7-15(8-10-16)21-13-22(25(27,28)29)31-32(21)20-5-3-2-4-18(20)26/h2-13H,1H3,(H,30,33)(H,34,35)
InChIKeyWIFSUQUQFLQEJF-UHFFFAOYSA-N
XLogP6.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
CID 59633334
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylphenyl)benzamide
CID 68655922
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-3-methylbenzoic acid
CID 68655892
5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 59631884
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 59632992
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 59632907
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide
CID 59633061
N-(2-chloro-4,6-dimethylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655683
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 59632713

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid (CID 59631868) is 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid?
The InChIKey is WIFSUQUQFLQEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-14-6-11-19(17(12-14)24(34)35)30-23(33)16-9-7-15(8-10-16)21-13-22(25(27,28)29)31-32(21)20-5-3-2-4-18(20)26/h2-13H,1H3,(H,30,33)(H,34,35).
What are the key properties of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid?
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid has a molecular weight of 499.88 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 59631868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).