(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol

C17H19ClN2O — CID 40777522

IUPAC(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol
SMILESCc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](O)C3)c2C)cc1Cl
InChIInChI=1S/C17H19ClN2O/c1-10-4-6-14(9-16(10)18)20-12(3)17(11(2)19-20)13-5-7-15(21)8-13/h4-7,9,13,15,21H,8H2,1-3H3/t13-,15+/m0/s1
InChIKeyVTRNGMABKRUXJH-DZGCQCFKSA-N
MW302.81 g/mol
LogP3.86
Rot. Bonds2

About (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol

(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol (PubChem CID 40777522) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol
PubChem CID40777522
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol
SMILESCc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](O)C3)c2C)cc1Cl
InChIInChI=1S/C17H19ClN2O/c1-10-4-6-14(9-16(10)18)20-12(3)17(11(2)19-20)13-5-7-15(21)8-13/h4-7,9,13,15,21H,8H2,1-3H3/t13-,15+/m0/s1
InChIKeyVTRNGMABKRUXJH-DZGCQCFKSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol 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 (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol?
The IUPAC name of (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol (CID 40777522) is (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol is Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](O)C3)c2C)cc1Cl.
What is the InChIKey of (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol?
The InChIKey is VTRNGMABKRUXJH-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-10-4-6-14(9-16(10)18)20-12(3)17(11(2)19-20)13-5-7-15(21)8-13/h4-7,9,13,15,21H,8H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol?
(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol has a molecular weight of 302.81 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-ol is sourced from PubChem (CID 40777522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).