2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one

C10H13FN4O3 — CID 141363123

IUPAC2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(=O)CC1F
InChIInChI=1S/C10H13FN4O3/c1-13-10(8(6-12-13)15(17)18)14-4-2-3-7(16)5-9(14)11/h6,9H,2-5H2,1H3
InChIKeyPRSOINLMZYAMFI-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.18
Rot. Bonds2

About 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one

2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one (PubChem CID 141363123) has the molecular formula C10H13FN4O3 and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one.

Molecular Properties

Compound Name2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
PubChem CID141363123
Molecular FormulaC10H13FN4O3
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Name2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(=O)CC1F
InChIInChI=1S/C10H13FN4O3/c1-13-10(8(6-12-13)15(17)18)14-4-2-3-7(16)5-9(14)11/h6,9H,2-5H2,1H3
InChIKeyPRSOINLMZYAMFI-UHFFFAOYSA-N
XLogP1.18
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
The IUPAC name of 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one (CID 141363123) is 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one.
What is the SMILES notation for 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
The canonical SMILES for 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one is Cn1ncc([N+](=O)[O-])c1N1CCCC(=O)CC1F.
What is the InChIKey of 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
The InChIKey is PRSOINLMZYAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O3/c1-13-10(8(6-12-13)15(17)18)14-4-2-3-7(16)5-9(14)11/h6,9H,2-5H2,1H3.
What are the key properties of 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one?
2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one has a molecular weight of 256.24 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one is sourced from PubChem (CID 141363123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).