4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane

C10H14FN7O2 — CID 86680000

IUPAC4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(F)C(N=[N+]=[N-])CC1
InChIInChI=1S/C10H14FN7O2/c1-16-10(9(6-13-16)18(19)20)17-4-2-7(11)8(3-5-17)14-15-12/h6-8H,2-5H2,1H3
InChIKeyVCHIJQBSOBWVBC-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.95
Rot. Bonds3

About 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane

4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane (PubChem CID 86680000) has the molecular formula C10H14FN7O2 and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane.

Molecular Properties

Compound Name4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
PubChem CID86680000
Molecular FormulaC10H14FN7O2
Molecular Weight283.27 g/mol
Exact Mass283.12
IUPAC Name4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(F)C(N=[N+]=[N-])CC1
InChIInChI=1S/C10H14FN7O2/c1-16-10(9(6-13-16)18(19)20)17-4-2-7(11)8(3-5-17)14-15-12/h6-8H,2-5H2,1H3
InChIKeyVCHIJQBSOBWVBC-UHFFFAOYSA-N
XLogP1.95
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The IUPAC name of 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane (CID 86680000) is 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane.
What is the SMILES notation for 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The canonical SMILES for 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane is Cn1ncc([N+](=O)[O-])c1N1CCC(F)C(N=[N+]=[N-])CC1.
What is the InChIKey of 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The InChIKey is VCHIJQBSOBWVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN7O2/c1-16-10(9(6-13-16)18(19)20)17-4-2-7(11)8(3-5-17)14-15-12/h6-8H,2-5H2,1H3.
What are the key properties of 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane has a molecular weight of 283.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane is sourced from PubChem (CID 86680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).