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

C24H17F4N3O2 — CID 165416108

IUPAC4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(F)c2)cc1
InChIInChI=1S/C24H17F4N3O2/c25-19-2-1-3-20(12-19)29-13-17-14-31(21-10-8-18(9-11-21)24(26,27)28)30-22(17)15-4-6-16(7-5-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)
InChIKeyUZUUUVZINGVROT-UHFFFAOYSA-N
MW455.41 g/mol
LogP6.01
Rot. Bonds6

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

4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165416108) has the molecular formula C24H17F4N3O2 and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165416108
Molecular FormulaC24H17F4N3O2
Molecular Weight455.41 g/mol
Exact Mass455.13
IUPAC Name4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(F)c2)cc1
InChIInChI=1S/C24H17F4N3O2/c25-19-2-1-3-20(12-19)29-13-17-14-31(21-10-8-18(9-11-21)24(26,27)28)30-22(17)15-4-6-16(7-5-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)
InChIKeyUZUUUVZINGVROT-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

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Related Compounds

1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
Fulimetibant
CID 135150671
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 25002426
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(3,4-Difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356790
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
3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406866
3-[4-(3-Aminoprop-1-ynyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585347
3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585400

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165416108) is 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(F)c2)cc1.
What is the InChIKey of 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is UZUUUVZINGVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O2/c25-19-2-1-3-20(12-19)29-13-17-14-31(21-10-8-18(9-11-21)24(26,27)28)30-22(17)15-4-6-16(7-5-15)23(32)33/h1-12,14,29H,13H2,(H,32,33).
What are the key properties of 4-[4-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(3-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-[(3-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165416108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).