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

C24H17F4N3O2 — CID 165368178

IUPAC4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)cc2)cc1
InChIInChI=1S/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)
InChIKeyAOLXIIPEONUMSQ-UHFFFAOYSA-N
MW455.41 g/mol
LogP6.01
Rot. Bonds6

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

4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368178) has the molecular formula C24H17F4N3O2 and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165368178
Molecular FormulaC24H17F4N3O2
Molecular Weight455.41 g/mol
Exact Mass455.13
IUPAC Name4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)cc2)cc1
InChIInChI=1S/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)
InChIKeyAOLXIIPEONUMSQ-UHFFFAOYSA-N
XLogP6.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(4-fluoroanilino)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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368178) is 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is AOLXIIPEONUMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33).
What are the key properties of 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 455.41 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).