1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone

C10H15FN2O — CID 84668311

IUPAC1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccnn1CCC(C)(C)F
InChIInChI=1S/C10H15FN2O/c1-8(14)9-4-6-12-13(9)7-5-10(2,3)11/h4,6H,5,7H2,1-3H3
InChIKeyXPUMOEJJCYZULQ-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.22
Rot. Bonds4

About 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone

1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone (PubChem CID 84668311) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone
PubChem CID84668311
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccnn1CCC(C)(C)F
InChIInChI=1S/C10H15FN2O/c1-8(14)9-4-6-12-13(9)7-5-10(2,3)11/h4,6H,5,7H2,1-3H3
InChIKeyXPUMOEJJCYZULQ-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone (CID 84668311) is 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone is CC(=O)c1ccnn1CCC(C)(C)F.
What is the InChIKey of 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone?
The InChIKey is XPUMOEJJCYZULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-8(14)9-4-6-12-13(9)7-5-10(2,3)11/h4,6H,5,7H2,1-3H3.
What are the key properties of 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone?
1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone has a molecular weight of 198.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-3-methylbutyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 84668311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).