1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine

C12H17F2N5O2 — CID 89456548

IUPAC1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine
SMILESNC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(F)(F)C1
InChIInChI=1S/C12H17F2N5O2/c13-12(14)5-8(15)3-4-17(7-12)11-10(19(20)21)6-16-18(11)9-1-2-9/h6,8-9H,1-5,7,15H2
InChIKeyLAXSJLMYJXWUFM-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.69
Rot. Bonds3

About 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine

1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine (PubChem CID 89456548) has the molecular formula C12H17F2N5O2 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine.

Molecular Properties

Compound Name1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine
PubChem CID89456548
Molecular FormulaC12H17F2N5O2
Molecular Weight301.30 g/mol
Exact Mass301.14
IUPAC Name1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine
SMILESNC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(F)(F)C1
InChIInChI=1S/C12H17F2N5O2/c13-12(14)5-8(15)3-4-17(7-12)11-10(19(20)21)6-16-18(11)9-1-2-9/h6,8-9H,1-5,7,15H2
InChIKeyLAXSJLMYJXWUFM-UHFFFAOYSA-N
XLogP1.69
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-6,6-difluoroazepan-4-amine?
The IUPAC name of 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine (CID 89456548) is 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine.
What is the SMILES notation for 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine?
The canonical SMILES for 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine is NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(F)(F)C1.
What is the InChIKey of 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine?
The InChIKey is LAXSJLMYJXWUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5O2/c13-12(14)5-8(15)3-4-17(7-12)11-10(19(20)21)6-16-18(11)9-1-2-9/h6,8-9H,1-5,7,15H2.
What are the key properties of 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine?
1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine has a molecular weight of 301.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoroazepan-4-amine is sourced from PubChem (CID 89456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).