1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

C12H18N4O3 — CID 813422

IUPAC1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H18N4O3/c1-10-8-11(16(18)19)13-15(10)9-12(17)14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3
InChIKeyAAKSGKJEOXVTQX-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.50
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 813422) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID813422
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H18N4O3/c1-10-8-11(16(18)19)13-15(10)9-12(17)14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3
InChIKeyAAKSGKJEOXVTQX-UHFFFAOYSA-N
XLogP1.50
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-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 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 813422) is 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is AAKSGKJEOXVTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-10-8-11(16(18)19)13-15(10)9-12(17)14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 266.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 813422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).