1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C17H21FN2O — CID 64783545

IUPAC1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(F)c(C)c2)n1
InChIInChI=1S/C17H21FN2O/c1-4-15(5-2)20-9-8-14(19-20)11-17(21)13-6-7-16(18)12(3)10-13/h6-10,15H,4-5,11H2,1-3H3
InChIKeySESGRLIVTPIAFA-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 64783545) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID64783545
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(F)c(C)c2)n1
InChIInChI=1S/C17H21FN2O/c1-4-15(5-2)20-9-8-14(19-20)11-17(21)13-6-7-16(18)12(3)10-13/h6-10,15H,4-5,11H2,1-3H3
InChIKeySESGRLIVTPIAFA-UHFFFAOYSA-N
XLogP4.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976128
1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976178
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976174
1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64785269
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1-(dimethylamino)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 79078114
1-(2-methylpyrimidin-4-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 115529731

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 64783545) is 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2ccc(F)c(C)c2)n1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is SESGRLIVTPIAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-4-15(5-2)20-9-8-14(19-20)11-17(21)13-6-7-16(18)12(3)10-13/h6-10,15H,4-5,11H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 288.37 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 64783545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).