4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C25H18F3N3O4 — CID 165416094

IUPAC4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)
InChIKeyNEPULIXYPIVLLU-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.57
Rot. Bonds7

About 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165416094) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165416094
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)
InChIKeyNEPULIXYPIVLLU-UHFFFAOYSA-N
XLogP5.57
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic 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

Azd-8329
CID 25006684
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 25002426
4-[4-(2-Adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005939
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylpyrazol-1-yl]benzoic acid
CID 25006686
4-[4-(2-Adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid
CID 25006687
4-[4-(2-Adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
4-[4-(2-Adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
CID 25007063
Niraparib metabolite M1
CID 118737587
3-(4-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392022
3-(4-Piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406787

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165416094) is 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is NEPULIXYPIVLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35).
What are the key properties of 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 481.43 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165416094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).