1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one

C17H22N2O — CID 105111942

IUPAC1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one
SMILESCCn1nc(C)cc1CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C17H22N2O/c1-4-19-16(11-14(3)18-19)12-17(20)10-9-15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3
InChIKeyJMQBPURQOBQYDK-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.26
Rot. Bonds6

About 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one

1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one (PubChem CID 105111942) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one
PubChem CID105111942
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one
SMILESCCn1nc(C)cc1CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C17H22N2O/c1-4-19-16(11-14(3)18-19)12-17(20)10-9-15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3
InChIKeyJMQBPURQOBQYDK-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-5-methylpyrazol-3-yl)hexan-2-one
CID 79405118
4-amino-1-(2-ethyl-5-methylpyrazol-3-yl)butan-2-one
CID 116550798
4-(dimethylamino)-1-(2-ethyl-5-methylpyrazol-3-yl)butan-2-one
CID 115345651
1-(2,5-dimethylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779644
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-methylfuran-2-yl)ethanone
CID 115779560
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-amine
CID 105162471
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554959
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115779721
1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one
CID 116659833
3-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbutan-2-one
CID 116560245
1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one
CID 115779757
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(oxan-2-yl)butan-2-one
CID 115779759

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one?
The IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one (CID 105111942) is 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one is CCn1nc(C)cc1CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one?
The InChIKey is JMQBPURQOBQYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-19-16(11-14(3)18-19)12-17(20)10-9-15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3.
What are the key properties of 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one?
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one has a molecular weight of 270.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 105111942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).