3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

C27H24Cl2N2O2 — CID 59984404

IUPAC3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-c2cc(CC(C(=O)O)c3cccc(C)c3)nn2Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H24Cl2N2O2/c1-17-6-9-20(10-7-17)26-15-22(14-23(27(32)33)21-5-3-4-18(2)12-21)30-31(26)16-19-8-11-24(28)25(29)13-19/h3-13,15,23H,14,16H2,1-2H3,(H,32,33)
InChIKeyREBJLAPRJMKNSG-UHFFFAOYSA-N
MW479.41 g/mol
LogP6.93
Rot. Bonds7

About 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 59984404) has the molecular formula C27H24Cl2N2O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID59984404
Molecular FormulaC27H24Cl2N2O2
Molecular Weight479.41 g/mol
Exact Mass478.12
IUPAC Name3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-c2cc(CC(C(=O)O)c3cccc(C)c3)nn2Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H24Cl2N2O2/c1-17-6-9-20(10-7-17)26-15-22(14-23(27(32)33)21-5-3-4-18(2)12-21)30-31(26)16-19-8-11-24(28)25(29)13-19/h3-13,15,23H,14,16H2,1-2H3,(H,32,33)
InChIKeyREBJLAPRJMKNSG-UHFFFAOYSA-N
XLogP6.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)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-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 59984404) is 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is Cc1ccc(-c2cc(CC(C(=O)O)c3cccc(C)c3)nn2Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is REBJLAPRJMKNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O2/c1-17-6-9-20(10-7-17)26-15-22(14-23(27(32)33)21-5-3-4-18(2)12-21)30-31(26)16-19-8-11-24(28)25(29)13-19/h3-13,15,23H,14,16H2,1-2H3,(H,32,33).
What are the key properties of 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 479.41 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 59984404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).