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

C30H22F3N3O3 — CID 165416012

IUPAC4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H22F3N3O3/c31-30(32,33)23-10-14-25(15-11-23)36-19-22(28(35-36)20-6-8-21(9-7-20)29(37)38)18-34-24-12-16-27(17-13-24)39-26-4-2-1-3-5-26/h1-17,19,34H,18H2,(H,37,38)
InChIKeyKBDJEBYEFVVYFO-UHFFFAOYSA-N
MW529.52 g/mol
LogP7.66
Rot. Bonds8

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

4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165416012) has the molecular formula C30H22F3N3O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165416012
Molecular FormulaC30H22F3N3O3
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC Name4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H22F3N3O3/c31-30(32,33)23-10-14-25(15-11-23)36-19-22(28(35-36)20-6-8-21(9-7-20)29(37)38)18-34-24-12-16-27(17-13-24)39-26-4-2-1-3-5-26/h1-17,19,34H,18H2,(H,37,38)
InChIKeyKBDJEBYEFVVYFO-UHFFFAOYSA-N
XLogP7.66
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid
CID 171365029
[3-(4-phenoxyphenyl)-1-phenylpyrazol-4-yl]methanol
CID 7245329
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952
4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 155813475
4-[(2-phenoxyphenyl)methylamino]benzoic acid
CID 71055366
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 10982289
1,3-diphenyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 42285114

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165416012) is 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is KBDJEBYEFVVYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O3/c31-30(32,33)23-10-14-25(15-11-23)36-19-22(28(35-36)20-6-8-21(9-7-20)29(37)38)18-34-24-12-16-27(17-13-24)39-26-4-2-1-3-5-26/h1-17,19,34H,18H2,(H,37,38).
What are the key properties of 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 529.52 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165416012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).