3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one

C9H11BrN4O3 — CID 61192383

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H11BrN4O3/c10-6-5-13(12-8(6)14(16)17)7-3-1-2-4-11-9(7)15/h5,7H,1-4H2,(H,11,15)
InChIKeyGCOQQDMSFRFJLA-UHFFFAOYSA-N
MW303.12 g/mol
LogP1.39
Rot. Bonds2

About 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one

3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one (PubChem CID 61192383) has the molecular formula C9H11BrN4O3 and a molecular weight of 303.12 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one
PubChem CID61192383
Molecular FormulaC9H11BrN4O3
Molecular Weight303.12 g/mol
Exact Mass302.00
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H11BrN4O3/c10-6-5-13(12-8(6)14(16)17)7-3-1-2-4-11-9(7)15/h5,7H,1-4H2,(H,11,15)
InChIKeyGCOQQDMSFRFJLA-UHFFFAOYSA-N
XLogP1.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one 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-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one (CID 61192383) is 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one is O=C1NCCCCC1n1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one?
The InChIKey is GCOQQDMSFRFJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O3/c10-6-5-13(12-8(6)14(16)17)7-3-1-2-4-11-9(7)15/h5,7H,1-4H2,(H,11,15).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one?
3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one has a molecular weight of 303.12 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one is sourced from PubChem (CID 61192383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).