2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone

C12H17ClN2O — CID 122240834

IUPAC2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone
SMILESO=C(CCl)c1cnn(CC2CCCCC2)c1
InChIInChI=1S/C12H17ClN2O/c13-6-12(16)11-7-14-15(9-11)8-10-4-2-1-3-5-10/h7,9-10H,1-6,8H2
InChIKeyNFXHHOULLVYFEM-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.88
Rot. Bonds4

About 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone

2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone (PubChem CID 122240834) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone
PubChem CID122240834
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone
SMILESO=C(CCl)c1cnn(CC2CCCCC2)c1
InChIInChI=1S/C12H17ClN2O/c13-6-12(16)11-7-14-15(9-11)8-10-4-2-1-3-5-10/h7,9-10H,1-6,8H2
InChIKeyNFXHHOULLVYFEM-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone 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 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone (CID 122240834) is 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone is O=C(CCl)c1cnn(CC2CCCCC2)c1.
What is the InChIKey of 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone?
The InChIKey is NFXHHOULLVYFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c13-6-12(16)11-7-14-15(9-11)8-10-4-2-1-3-5-10/h7,9-10H,1-6,8H2.
What are the key properties of 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone?
2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone has a molecular weight of 240.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 122240834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).