3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid

C28H24ClF3N2O2 — CID 162579436

IUPAC3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(-c2cc(CC(C(=O)O)c3cc(C)cc(C)c3)nn2-c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C28H24ClF3N2O2/c1-16-4-6-19(7-5-16)26-14-21(13-23(27(35)36)20-11-17(2)10-18(3)12-20)33-34(26)22-8-9-24(25(29)15-22)28(30,31)32/h4-12,14-15,23H,13H2,1-3H3,(H,35,36)
InChIKeyYTNNWCYECZHUEL-UHFFFAOYSA-N
MW512.96 g/mol
LogP7.55
Rot. Bonds6

About 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid

3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid (PubChem CID 162579436) has the molecular formula C28H24ClF3N2O2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid
PubChem CID162579436
Molecular FormulaC28H24ClF3N2O2
Molecular Weight512.96 g/mol
Exact Mass512.15
IUPAC Name3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(-c2cc(CC(C(=O)O)c3cc(C)cc(C)c3)nn2-c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C28H24ClF3N2O2/c1-16-4-6-19(7-5-16)26-14-21(13-23(27(35)36)20-11-17(2)10-18(3)12-20)33-34(26)22-8-9-24(25(29)15-22)28(30,31)32/h4-12,14-15,23H,13H2,1-3H3,(H,35,36)
InChIKeyYTNNWCYECZHUEL-UHFFFAOYSA-N
XLogP7.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic 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 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid (CID 162579436) is 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid is Cc1ccc(-c2cc(CC(C(=O)O)c3cc(C)cc(C)c3)nn2-c2ccc(C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid?
The InChIKey is YTNNWCYECZHUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O2/c1-16-4-6-19(7-5-16)26-14-21(13-23(27(35)36)20-11-17(2)10-18(3)12-20)33-34(26)22-8-9-24(25(29)15-22)28(30,31)32/h4-12,14-15,23H,13H2,1-3H3,(H,35,36).
What are the key properties of 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid?
3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid has a molecular weight of 512.96 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 162579436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).