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

C25H15ClF3N3O5 — CID 59633334

IUPAC4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
SMILESO=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H15ClF3N3O5/c26-18-3-1-2-4-19(18)32-20(12-21(31-32)25(27,28)29)13-5-7-14(8-6-13)22(33)30-15-9-10-16(23(34)35)17(11-15)24(36)37/h1-12H,(H,30,33)(H,34,35)(H,36,37)
InChIKeyHJUDWAVCVONLJK-UHFFFAOYSA-N
MW529.86 g/mol
LogP5.86
Rot. Bonds6

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

4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid (PubChem CID 59633334) has the molecular formula C25H15ClF3N3O5 and a molecular weight of 529.86 g/mol. Its IUPAC name is 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid.

Molecular Properties

Compound Name4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
PubChem CID59633334
Molecular FormulaC25H15ClF3N3O5
Molecular Weight529.86 g/mol
Exact Mass529.07
IUPAC Name4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
SMILESO=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H15ClF3N3O5/c26-18-3-1-2-4-19(18)32-20(12-21(31-32)25(27,28)29)13-5-7-14(8-6-13)22(33)30-15-9-10-16(23(34)35)17(11-15)24(36)37/h1-12H,(H,30,33)(H,34,35)(H,36,37)
InChIKeyHJUDWAVCVONLJK-UHFFFAOYSA-N
XLogP5.86
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.86
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 59631884
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid
CID 59631868
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
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-3-methylbenzoic acid
CID 68655892
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 59632042
methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
CID 68655779
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 59632538
N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide
CID 68656295
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-imidazol-1-ylphenyl)benzamide
CID 59631754

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid?
The IUPAC name of 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid (CID 59633334) is 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid.
What is the SMILES notation for 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid?
The canonical SMILES for 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid is O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid?
The InChIKey is HJUDWAVCVONLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF3N3O5/c26-18-3-1-2-4-19(18)32-20(12-21(31-32)25(27,28)29)13-5-7-14(8-6-13)22(33)30-15-9-10-16(23(34)35)17(11-15)24(36)37/h1-12H,(H,30,33)(H,34,35)(H,36,37).
What are the key properties of 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid?
4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid has a molecular weight of 529.86 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid is sourced from PubChem (CID 59633334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).