3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one

C9H11FN4O3 — CID 86679977

IUPAC3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(=O)C(F)C1
InChIInChI=1S/C9H11FN4O3/c1-12-9(7(4-11-12)14(16)17)13-3-2-8(15)6(10)5-13/h4,6H,2-3,5H2,1H3
InChIKeyFHDYHJVOMIVYDD-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.45
Rot. Bonds2

About 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one

3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one (PubChem CID 86679977) has the molecular formula C9H11FN4O3 and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one.

Molecular Properties

Compound Name3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one
PubChem CID86679977
Molecular FormulaC9H11FN4O3
Molecular Weight242.21 g/mol
Exact Mass242.08
IUPAC Name3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(=O)C(F)C1
InChIInChI=1S/C9H11FN4O3/c1-12-9(7(4-11-12)14(16)17)13-3-2-8(15)6(10)5-13/h4,6H,2-3,5H2,1H3
InChIKeyFHDYHJVOMIVYDD-UHFFFAOYSA-N
XLogP0.45
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
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'}

Analyze 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464981
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
3,3-difluoro-1-(4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazol-5-yl)piperidine
CID 66851465
5-(3-Fluoropyrrolidin-1-yl)-1-methyl-4-nitropyrazole
CID 67436661
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825
3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one
CID 86679953

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one?
The IUPAC name of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one (CID 86679977) is 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one.
What is the SMILES notation for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one?
The canonical SMILES for 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one is Cn1ncc([N+](=O)[O-])c1N1CCC(=O)C(F)C1.
What is the InChIKey of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one?
The InChIKey is FHDYHJVOMIVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O3/c1-12-9(7(4-11-12)14(16)17)13-3-2-8(15)6(10)5-13/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one?
3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-one has a molecular weight of 242.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 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)piperidin-4-one is sourced from PubChem (CID 86679977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).