1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H18ClFN2O — CID 64785269

IUPAC1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H18ClFN2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-6-5-11(18)9-15(14)17/h5-9,13H,3-4,10H2,1-2H3
InChIKeyJAKCPLSFFDICPB-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.46
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 64785269) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID64785269
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H18ClFN2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-6-5-11(18)9-15(14)17/h5-9,13H,3-4,10H2,1-2H3
InChIKeyJAKCPLSFFDICPB-UHFFFAOYSA-N
XLogP4.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64783545
1-(3,5-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976128
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
1-(2-chlorophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 64783360
1-(dimethylamino)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 79078114
1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976174

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 64785269) is 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2ccc(F)cc2Cl)n1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is JAKCPLSFFDICPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-6-5-11(18)9-15(14)17/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 308.78 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 64785269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).