1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one

C15H17FN2O — CID 144701315

IUPAC1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cnn(C(=O)CC(C)C)c2)cc1F
InChIInChI=1S/C15H17FN2O/c1-10(2)6-15(19)18-9-13(8-17-18)12-5-4-11(3)14(16)7-12/h4-5,7-10H,6H2,1-3H3
InChIKeyZBAQEEIXOVSUQF-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.68
Rot. Bonds3

About 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one

1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one (PubChem CID 144701315) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one
PubChem CID144701315
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cnn(C(=O)CC(C)C)c2)cc1F
InChIInChI=1S/C15H17FN2O/c1-10(2)6-15(19)18-9-13(8-17-18)12-5-4-11(3)14(16)7-12/h4-5,7-10H,6H2,1-3H3
InChIKeyZBAQEEIXOVSUQF-UHFFFAOYSA-N
XLogP3.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one (CID 144701315) is 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one is Cc1ccc(-c2cnn(C(=O)CC(C)C)c2)cc1F.
What is the InChIKey of 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one?
The InChIKey is ZBAQEEIXOVSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-10(2)6-15(19)18-9-13(8-17-18)12-5-4-11(3)14(16)7-12/h4-5,7-10H,6H2,1-3H3.
What are the key properties of 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one?
1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one has a molecular weight of 260.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 144701315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).