(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

C17H15ClN2O2 — CID 95657035

IUPAC(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESCc1ccc(Cl)cc1N1N=C(C(=O)O)C[C@H]1c1ccccc1
InChIInChI=1S/C17H15ClN2O2/c1-11-7-8-13(18)9-15(11)20-16(10-14(19-20)17(21)22)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyTYIXCBQLDDAIFT-INIZCTEOSA-N
MW314.77 g/mol
LogP4.04
Rot. Bonds3

About (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 95657035) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID95657035
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESCc1ccc(Cl)cc1N1N=C(C(=O)O)C[C@H]1c1ccccc1
InChIInChI=1S/C17H15ClN2O2/c1-11-7-8-13(18)9-15(11)20-16(10-14(19-20)17(21)22)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyTYIXCBQLDDAIFT-INIZCTEOSA-N
XLogP4.04
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
2-[2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]ethanamine
CID 82071794
(3R)-2-(3-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657064
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
2-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-N,N-dimethyl-3,4-dihydropyrazole-5-carboxamide
CID 67592154
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657115
(3R)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657116
2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 143723671
3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 154075310
2-[2-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]ethanamine
CID 82072064
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 95657035) is (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is Cc1ccc(Cl)cc1N1N=C(C(=O)O)C[C@H]1c1ccccc1.
What is the InChIKey of (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is TYIXCBQLDDAIFT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-11-7-8-13(18)9-15(11)20-16(10-14(19-20)17(21)22)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 95657035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).