4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid

C23H15F4N3O2 — CID 171365029

IUPAC4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3cc(F)c(F)c(F)c3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H15F4N3O2/c24-16-5-1-13(2-6-16)22-15(11-28-17-9-19(25)21(27)20(26)10-17)12-30(29-22)18-7-3-14(4-8-18)23(31)32/h1-10,12,28H,11H2,(H,31,32)
InChIKeyRZYKWRZMRQSKAU-UHFFFAOYSA-N
MW441.38 g/mol
LogP5.41
Rot. Bonds6

About 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid

4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid (PubChem CID 171365029) has the molecular formula C23H15F4N3O2 and a molecular weight of 441.38 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid
PubChem CID171365029
Molecular FormulaC23H15F4N3O2
Molecular Weight441.38 g/mol
Exact Mass441.11
IUPAC Name4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3cc(F)c(F)c(F)c3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H15F4N3O2/c24-16-5-1-13(2-6-16)22-15(11-28-17-9-19(25)21(27)20(26)10-17)12-30(29-22)18-7-3-14(4-8-18)23(31)32/h1-10,12,28H,11H2,(H,31,32)
InChIKeyRZYKWRZMRQSKAU-UHFFFAOYSA-N
XLogP5.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid
CID 91871978
4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
3-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871983
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 46511717
2-(5-acetyl-2-methoxyphenyl)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide
CID 24504119
4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557225
3-fluoro-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551889

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid (CID 171365029) is 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CNc3cc(F)c(F)c(F)c3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is RZYKWRZMRQSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O2/c24-16-5-1-13(2-6-16)22-15(11-28-17-9-19(25)21(27)20(26)10-17)12-30(29-22)18-7-3-14(4-8-18)23(31)32/h1-10,12,28H,11H2,(H,31,32).
What are the key properties of 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid?
4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 441.38 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 171365029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).