5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol

C11H15F2N7O3 — CID 86680002

IUPAC5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O
InChIInChI=1S/C11H15F2N7O3/c12-10(13)6-19-11(8(5-15-19)20(22)23)18-3-1-7(16-17-14)9(21)2-4-18/h5,7,9-10,21H,1-4,6H2
InChIKeyHCALWUSCDFETMR-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.70
Rot. Bonds5

About 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol

5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol (PubChem CID 86680002) has the molecular formula C11H15F2N7O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol.

Molecular Properties

Compound Name5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
PubChem CID86680002
Molecular FormulaC11H15F2N7O3
Molecular Weight331.28 g/mol
Exact Mass331.12
IUPAC Name5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O
InChIInChI=1S/C11H15F2N7O3/c12-10(13)6-19-11(8(5-15-19)20(22)23)18-3-1-7(16-17-14)9(21)2-4-18/h5,7,9-10,21H,1-4,6H2
InChIKeyHCALWUSCDFETMR-UHFFFAOYSA-N
XLogP1.70
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
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'}

Analyze 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol 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-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The IUPAC name of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol (CID 86680002) is 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol.
What is the SMILES notation for 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The canonical SMILES for 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol is [N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O.
What is the InChIKey of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The InChIKey is HCALWUSCDFETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N7O3/c12-10(13)6-19-11(8(5-15-19)20(22)23)18-3-1-7(16-17-14)9(21)2-4-18/h5,7,9-10,21H,1-4,6H2.
What are the key properties of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol has a molecular weight of 331.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol is sourced from PubChem (CID 86680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).