2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C27H22F3N3O3 — CID 53346038

IUPAC2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h2-14H,15-16H2,1H3,(H,31,36)(H,34,35)
InChIKeyXBNUCMBVIAUVCG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.81
Rot. Bonds7

About 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 53346038) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID53346038
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h2-14H,15-16H2,1H3,(H,31,36)(H,34,35)
InChIKeyXBNUCMBVIAUVCG-UHFFFAOYSA-N
XLogP5.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
2-[1-[(2-Benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67608154
N-hydroxy-4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 145967698
N-hydroxy-4-[[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzamide
CID 145967832
N-hydroxy-4-[[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzamide
CID 145969996
N-hydroxy-4-[2-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 145989487
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071653
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 53346038) is 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is XBNUCMBVIAUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h2-14H,15-16H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 493.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).