5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane

C12H15F2N7O2 — CID 89457057

IUPAC5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(F)(F)C1
InChIInChI=1S/C12H15F2N7O2/c13-12(14)5-8(17-18-15)3-4-19(7-12)11-10(21(22)23)6-16-20(11)9-1-2-9/h6,8-9H,1-5,7H2
InChIKeyWISXJTWQPLZPRV-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.04
Rot. Bonds4

About 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane

5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane (PubChem CID 89457057) has the molecular formula C12H15F2N7O2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane.

Molecular Properties

Compound Name5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
PubChem CID89457057
Molecular FormulaC12H15F2N7O2
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Name5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(F)(F)C1
InChIInChI=1S/C12H15F2N7O2/c13-12(14)5-8(17-18-15)3-4-19(7-12)11-10(21(22)23)6-16-20(11)9-1-2-9/h6,8-9H,1-5,7H2
InChIKeyWISXJTWQPLZPRV-UHFFFAOYSA-N
XLogP3.04
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane 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 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
The IUPAC name of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane (CID 89457057) is 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane.
What is the SMILES notation for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
The canonical SMILES for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane is [N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(F)(F)C1.
What is the InChIKey of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
The InChIKey is WISXJTWQPLZPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N7O2/c13-12(14)5-8(17-18-15)3-4-19(7-12)11-10(21(22)23)6-16-20(11)9-1-2-9/h6,8-9H,1-5,7H2.
What are the key properties of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane has a molecular weight of 327.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane is sourced from PubChem (CID 89457057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).