[1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate

C18H23N3O5S — CID 10249986

IUPAC[1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2CC2CCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c1-27(24,25)17-9-7-15(8-10-17)18-11-16(13-26-21(22)23)19-20(18)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12-13H2,1H3
InChIKeyXWXMDJVCIGGQLX-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.24
Rot. Bonds7

About [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate

[1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (PubChem CID 10249986) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
PubChem CID10249986
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2CC2CCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c1-27(24,25)17-9-7-15(8-10-17)18-11-16(13-26-21(22)23)19-20(18)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12-13H2,1H3
InChIKeyXWXMDJVCIGGQLX-UHFFFAOYSA-N
XLogP3.24
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate 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 [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The IUPAC name of [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (CID 10249986) is [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.
What is the SMILES notation for [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The canonical SMILES for [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2CC2CCCCC2)cc1.
What is the InChIKey of [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The InChIKey is XWXMDJVCIGGQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-27(24,25)17-9-7-15(8-10-17)18-11-16(13-26-21(22)23)19-20(18)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12-13H2,1H3.
What are the key properties of [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
[1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate has a molecular weight of 393.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is sourced from PubChem (CID 10249986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).