1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole

C19H23N3O4S — CID 11315271

IUPAC1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(/C=C/C[N+](=O)[O-])nn2C2CCCCC2)cc1
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)18-11-9-15(10-12-18)19-14-16(6-5-13-21(23)24)20-22(19)17-7-3-2-4-8-17/h5-6,9-12,14,17H,2-4,7-8,13H2,1H3/b6-5+
InChIKeyAUHBDNGUNBYDPI-AATRIKPKSA-N
MW389.48 g/mol
LogP3.75
Rot. Bonds6

About 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole

1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole (PubChem CID 11315271) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole.

Molecular Properties

Compound Name1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole
PubChem CID11315271
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(/C=C/C[N+](=O)[O-])nn2C2CCCCC2)cc1
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)18-11-9-15(10-12-18)19-14-16(6-5-13-21(23)24)20-22(19)17-7-3-2-4-8-17/h5-6,9-12,14,17H,2-4,7-8,13H2,1H3/b6-5+
InChIKeyAUHBDNGUNBYDPI-AATRIKPKSA-N
XLogP3.75
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole 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-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole?
The IUPAC name of 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole (CID 11315271) is 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole.
What is the SMILES notation for 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole?
The canonical SMILES for 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole is CS(=O)(=O)c1ccc(-c2cc(/C=C/C[N+](=O)[O-])nn2C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole?
The InChIKey is AUHBDNGUNBYDPI-AATRIKPKSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-27(25,26)18-11-9-15(10-12-18)19-14-16(6-5-13-21(23)24)20-22(19)17-7-3-2-4-8-17/h5-6,9-12,14,17H,2-4,7-8,13H2,1H3/b6-5+.
What are the key properties of 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole?
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole has a molecular weight of 389.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-3-nitroprop-1-enyl]pyrazole is sourced from PubChem (CID 11315271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).