5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol

C11H15F2N7O3 — CID 89456706

IUPAC5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1
InChIInChI=1S/C11H15F2N7O3/c12-10(13)6-19-11(9(4-15-19)20(22)23)18-2-1-7(16-17-14)3-8(21)5-18/h4,7-8,10,21H,1-3,5-6H2
InChIKeyZELLHFMBEYYGHA-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.70
Rot. Bonds5

About 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol

5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol (PubChem CID 89456706) 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-3-ol.

Molecular Properties

Compound Name5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
PubChem CID89456706
Molecular FormulaC11H15F2N7O3
Molecular Weight331.28 g/mol
Exact Mass331.12
IUPAC Name5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1
InChIInChI=1S/C11H15F2N7O3/c12-10(13)6-19-11(9(4-15-19)20(22)23)18-2-1-7(16-17-14)3-8(21)5-18/h4,7-8,10,21H,1-3,5-6H2
InChIKeyZELLHFMBEYYGHA-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'}

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Related Compounds

(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 138974070
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86679968
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-1,4-diazepan-6-ol
CID 86679986
5-azido-1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86680002
2,2,2-trifluoro-N-(5-hydroxy-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86680115
1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol
CID 86680134
2,2,2-trifluoro-N-(5-hydroxy-4-methyl-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86713001
[1-[2-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-5-hydroxyazepan-4-yl]carbamic acid
CID 89456662
6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-amine
CID 89456746
4-[2-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid
CID 89456881

Frequently Asked Questions

What is the IUPAC name of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol?
The IUPAC name of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol (CID 89456706) is 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol.
What is the SMILES notation for 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol?
The canonical SMILES for 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol is [N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1.
What is the InChIKey of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol?
The InChIKey is ZELLHFMBEYYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N7O3/c12-10(13)6-19-11(9(4-15-19)20(22)23)18-2-1-7(16-17-14)3-8(21)5-18/h4,7-8,10,21H,1-3,5-6H2.
What are the key properties of 5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol?
5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-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-3-ol is sourced from PubChem (CID 89456706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).