3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one

C10H13FN4O3 — CID 89456979

IUPAC3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(=O)C(F)C1
InChIInChI=1S/C10H13FN4O3/c1-13-10(8(5-12-13)15(17)18)14-4-2-3-9(16)7(11)6-14/h5,7H,2-4,6H2,1H3
InChIKeyYQPWNHUGTHDMFI-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.84
Rot. Bonds2

About 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one

3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one (PubChem CID 89456979) has the molecular formula C10H13FN4O3 and a molecular weight of 256.24 g/mol. Its IUPAC name is 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one.

Molecular Properties

Compound Name3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
PubChem CID89456979
Molecular FormulaC10H13FN4O3
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Name3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(=O)C(F)C1
InChIInChI=1S/C10H13FN4O3/c1-13-10(8(5-12-13)15(17)18)14-4-2-3-9(16)7(11)6-14/h5,7H,2-4,6H2,1H3
InChIKeyYQPWNHUGTHDMFI-UHFFFAOYSA-N
XLogP0.84
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.84
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 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-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-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
The IUPAC name of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one (CID 89456979) is 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one.
What is the SMILES notation for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
The canonical SMILES for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one is Cn1ncc([N+](=O)[O-])c1N1CCCC(=O)C(F)C1.
What is the InChIKey of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
The InChIKey is YQPWNHUGTHDMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O3/c1-13-10(8(5-12-13)15(17)18)14-4-2-3-9(16)7(11)6-14/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one has a molecular weight of 256.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one is sourced from PubChem (CID 89456979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).