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

C16H19ClN2O — CID 64783913

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O/c1-3-12(2)19-9-8-15(18-19)11-16(20)10-13-4-6-14(17)7-5-13/h4-9,12H,3,10-11H2,1-2H3
InChIKeyLJBDTSFFQARGQZ-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.86
Rot. Bonds6

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

1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one (PubChem CID 64783913) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
PubChem CID64783913
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O/c1-3-12(2)19-9-8-15(18-19)11-16(20)10-13-4-6-14(17)7-5-13/h4-9,12H,3,10-11H2,1-2H3
InChIKeyLJBDTSFFQARGQZ-UHFFFAOYSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(4-chlorophenyl)propan-1-ol
CID 66059463
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105105441
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(3,4-dimethylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64773333
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114975578
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 114975584

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one (CID 64783913) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one is CCC(C)n1ccc(CC(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one?
The InChIKey is LJBDTSFFQARGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-3-12(2)19-9-8-15(18-19)11-16(20)10-13-4-6-14(17)7-5-13/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one has a molecular weight of 290.79 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one is sourced from PubChem (CID 64783913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).