3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

C17H21FN2O — CID 64772255

IUPAC3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)C(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN2O/c1-12(2)20-10-9-15(19-20)11-16(21)17(3,4)13-5-7-14(18)8-6-13/h5-10,12H,11H2,1-4H3
InChIKeyJBKKFONMUMVECG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.69
Rot. Bonds5

About 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (PubChem CID 64772255) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
PubChem CID64772255
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)C(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN2O/c1-12(2)20-10-9-15(19-20)11-16(21)17(3,4)13-5-7-14(18)8-6-13/h5-10,12H,11H2,1-4H3
InChIKeyJBKKFONMUMVECG-UHFFFAOYSA-N
XLogP3.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (CID 64772255) is 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is CC(C)n1ccc(CC(=O)C(C)(C)c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The InChIKey is JBKKFONMUMVECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12(2)20-10-9-15(19-20)11-16(21)17(3,4)13-5-7-14(18)8-6-13/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one has a molecular weight of 288.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 64772255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).