6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one

C10H12N6O4 — CID 86713786

IUPAC6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
SMILESCn1ncc([N+](=O)[O-])c1C1CC(=O)CC(N=[N+]=[N-])CO1
InChIInChI=1S/C10H12N6O4/c1-15-10(8(4-12-15)16(18)19)9-3-7(17)2-6(5-20-9)13-14-11/h4,6,9H,2-3,5H2,1H3
InChIKeyCDFKGXFMSPBCTD-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.43
Rot. Bonds3

About 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one

6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one (PubChem CID 86713786) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one.

Molecular Properties

Compound Name6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
PubChem CID86713786
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
SMILESCn1ncc([N+](=O)[O-])c1C1CC(=O)CC(N=[N+]=[N-])CO1
InChIInChI=1S/C10H12N6O4/c1-15-10(8(4-12-15)16(18)19)9-3-7(17)2-6(5-20-9)13-14-11/h4,6,9H,2-3,5H2,1H3
InChIKeyCDFKGXFMSPBCTD-UHFFFAOYSA-N
XLogP1.43
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one?
The IUPAC name of 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one (CID 86713786) is 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one.
What is the SMILES notation for 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one?
The canonical SMILES for 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one is Cn1ncc([N+](=O)[O-])c1C1CC(=O)CC(N=[N+]=[N-])CO1.
What is the InChIKey of 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one?
The InChIKey is CDFKGXFMSPBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4/c1-15-10(8(4-12-15)16(18)19)9-3-7(17)2-6(5-20-9)13-14-11/h4,6,9H,2-3,5H2,1H3.
What are the key properties of 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one?
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one has a molecular weight of 280.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one is sourced from PubChem (CID 86713786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).