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

C12H16F2N4O2 — CID 141363096

IUPAC1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
SMILESO=[N+]([O-])c1cnn(C2CC2)c1N1CCCCC(F)(F)C1
InChIInChI=1S/C12H16F2N4O2/c13-12(14)5-1-2-6-16(8-12)11-10(18(19)20)7-15-17(11)9-3-4-9/h7,9H,1-6,8H2
InChIKeyQJSWFHIYGMAETL-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.75
Rot. Bonds3

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

1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane (PubChem CID 141363096) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane.

Molecular Properties

Compound Name1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
PubChem CID141363096
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
SMILESO=[N+]([O-])c1cnn(C2CC2)c1N1CCCCC(F)(F)C1
InChIInChI=1S/C12H16F2N4O2/c13-12(14)5-1-2-6-16(8-12)11-10(18(19)20)7-15-17(11)9-3-4-9/h7,9H,1-6,8H2
InChIKeyQJSWFHIYGMAETL-UHFFFAOYSA-N
XLogP2.75
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
The IUPAC name of 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane (CID 141363096) is 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane.
What is the SMILES notation for 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
The canonical SMILES for 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane is O=[N+]([O-])c1cnn(C2CC2)c1N1CCCCC(F)(F)C1.
What is the InChIKey of 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
The InChIKey is QJSWFHIYGMAETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c13-12(14)5-1-2-6-16(8-12)11-10(18(19)20)7-15-17(11)9-3-4-9/h7,9H,1-6,8H2.
What are the key properties of 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane?
1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane has a molecular weight of 286.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane is sourced from PubChem (CID 141363096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).