3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline

C17H23N3O2S — CID 166176429

IUPAC3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1c(N)cccc1-c1cnn(CC2CCCCC2)c1
InChIInChI=1S/C17H23N3O2S/c1-23(21,22)17-15(8-5-9-16(17)18)14-10-19-20(12-14)11-13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11,18H2,1H3
InChIKeyPDGVZVBFSOVXKA-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.12
Rot. Bonds4

About 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline

3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline (PubChem CID 166176429) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline.

Molecular Properties

Compound Name3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline
PubChem CID166176429
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1c(N)cccc1-c1cnn(CC2CCCCC2)c1
InChIInChI=1S/C17H23N3O2S/c1-23(21,22)17-15(8-5-9-16(17)18)14-10-19-20(12-14)11-13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11,18H2,1H3
InChIKeyPDGVZVBFSOVXKA-UHFFFAOYSA-N
XLogP3.12
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline 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-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline?
The IUPAC name of 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline (CID 166176429) is 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline.
What is the SMILES notation for 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline?
The canonical SMILES for 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline is CS(=O)(=O)c1c(N)cccc1-c1cnn(CC2CCCCC2)c1.
What is the InChIKey of 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline?
The InChIKey is PDGVZVBFSOVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-23(21,22)17-15(8-5-9-16(17)18)14-10-19-20(12-14)11-13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11,18H2,1H3.
What are the key properties of 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline?
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline has a molecular weight of 333.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline is sourced from PubChem (CID 166176429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).