3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

C10H16FN5O2 — CID 89456619

IUPAC3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(N)C(F)C1
InChIInChI=1S/C10H16FN5O2/c1-14-10(9(5-13-14)16(17)18)15-4-2-3-8(12)7(11)6-15/h5,7-8H,2-4,6,12H2,1H3
InChIKeyITODKGMPWUTPFP-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.59
Rot. Bonds2

About 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (PubChem CID 89456619) has the molecular formula C10H16FN5O2 and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.

Molecular Properties

Compound Name3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
PubChem CID89456619
Molecular FormulaC10H16FN5O2
Molecular Weight257.27 g/mol
Exact Mass257.13
IUPAC Name3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(N)C(F)C1
InChIInChI=1S/C10H16FN5O2/c1-14-10(9(5-13-14)16(17)18)15-4-2-3-8(12)7(11)6-15/h5,7-8H,2-4,6,12H2,1H3
InChIKeyITODKGMPWUTPFP-UHFFFAOYSA-N
XLogP0.59
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.59
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 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The IUPAC name of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (CID 89456619) is 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.
What is the SMILES notation for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The canonical SMILES for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is Cn1ncc([N+](=O)[O-])c1N1CCCC(N)C(F)C1.
What is the InChIKey of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The InChIKey is ITODKGMPWUTPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN5O2/c1-14-10(9(5-13-14)16(17)18)15-4-2-3-8(12)7(11)6-15/h5,7-8H,2-4,6,12H2,1H3.
What are the key properties of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine has a molecular weight of 257.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is sourced from PubChem (CID 89456619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).