4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane

C11H16FN7O2 — CID 89456745

IUPAC4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC(F)C(N=[N+]=[N-])CC1
InChIInChI=1S/C11H16FN7O2/c1-2-18-11(10(7-14-18)19(20)21)17-5-3-8(12)9(4-6-17)15-16-13/h7-9H,2-6H2,1H3
InChIKeyMAKKDPRDAQZTNB-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.43
Rot. Bonds4

About 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane

4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane (PubChem CID 89456745) has the molecular formula C11H16FN7O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane.

Molecular Properties

Compound Name4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane
PubChem CID89456745
Molecular FormulaC11H16FN7O2
Molecular Weight297.29 g/mol
Exact Mass297.13
IUPAC Name4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC(F)C(N=[N+]=[N-])CC1
InChIInChI=1S/C11H16FN7O2/c1-2-18-11(10(7-14-18)19(20)21)17-5-3-8(12)9(4-6-17)15-16-13/h7-9H,2-6H2,1H3
InChIKeyMAKKDPRDAQZTNB-UHFFFAOYSA-N
XLogP2.43
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.43
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-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane?
The IUPAC name of 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane (CID 89456745) is 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane.
What is the SMILES notation for 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane?
The canonical SMILES for 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane is CCn1ncc([N+](=O)[O-])c1N1CCC(F)C(N=[N+]=[N-])CC1.
What is the InChIKey of 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane?
The InChIKey is MAKKDPRDAQZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN7O2/c1-2-18-11(10(7-14-18)19(20)21)17-5-3-8(12)9(4-6-17)15-16-13/h7-9H,2-6H2,1H3.
What are the key properties of 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane?
4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane has a molecular weight of 297.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepane is sourced from PubChem (CID 89456745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).