1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one

C10H15FN2O — CID 130562255

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one
SMILESCc1cc(CC(=O)C(C)(C)F)n(C)n1
InChIInChI=1S/C10H15FN2O/c1-7-5-8(13(4)12-7)6-9(14)10(2,3)11/h5H,6H2,1-4H3
InChIKeyCOUSWQKKEXECPG-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.59
Rot. Bonds3

About 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one

1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one (PubChem CID 130562255) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one
PubChem CID130562255
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one
SMILESCc1cc(CC(=O)C(C)(C)F)n(C)n1
InChIInChI=1S/C10H15FN2O/c1-7-5-8(13(4)12-7)6-9(14)10(2,3)11/h5H,6H2,1-4H3
InChIKeyCOUSWQKKEXECPG-UHFFFAOYSA-N
XLogP1.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one (CID 130562255) is 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one is Cc1cc(CC(=O)C(C)(C)F)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one?
The InChIKey is COUSWQKKEXECPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-7-5-8(13(4)12-7)6-9(14)10(2,3)11/h5H,6H2,1-4H3.
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one?
1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one has a molecular weight of 198.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 130562255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).