1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one

C14H15FN2O — CID 114244058

IUPAC1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cnn(-c2ccccc2)c1F
InChIInChI=1S/C14H15FN2O/c1-3-10(2)13(18)12-9-16-17(14(12)15)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyUEAUFBRSRPVCCZ-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.24
Rot. Bonds4

About 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one

1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one (PubChem CID 114244058) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one
PubChem CID114244058
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cnn(-c2ccccc2)c1F
InChIInChI=1S/C14H15FN2O/c1-3-10(2)13(18)12-9-16-17(14(12)15)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyUEAUFBRSRPVCCZ-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one (CID 114244058) is 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1cnn(-c2ccccc2)c1F.
What is the InChIKey of 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one?
The InChIKey is UEAUFBRSRPVCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-3-10(2)13(18)12-9-16-17(14(12)15)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3.
What are the key properties of 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one?
1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one has a molecular weight of 246.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-phenylpyrazol-4-yl)-2-methylbutan-1-one is sourced from PubChem (CID 114244058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).