1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one

C15H22N2O — CID 116659833

IUPAC1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one
SMILESCCn1nc(C)cc1CC(=O)CC1=CCCCC1
InChIInChI=1S/C15H22N2O/c1-3-17-14(9-12(2)16-17)11-15(18)10-13-7-5-4-6-8-13/h7,9H,3-6,8,10-11H2,1-2H3
InChIKeyZAVRROCTMSRAGD-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.21
Rot. Bonds5

About 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one

1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one (PubChem CID 116659833) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one
PubChem CID116659833
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one
SMILESCCn1nc(C)cc1CC(=O)CC1=CCCCC1
InChIInChI=1S/C15H22N2O/c1-3-17-14(9-12(2)16-17)11-15(18)10-13-7-5-4-6-8-13/h7,9H,3-6,8,10-11H2,1-2H3
InChIKeyZAVRROCTMSRAGD-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexen-1-yl)-3-(2,5-dimethylpyrazol-3-yl)propan-2-one
CID 116659644
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
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554959
cyclohexen-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 106656109
2-(cyclopenten-1-yl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
CID 106174050
4-(dimethylamino)-1-(2-ethyl-5-methylpyrazol-3-yl)butan-2-one
CID 115345651
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(4-methylphenyl)butan-2-one
CID 105111942
1-(cyclohexen-1-yl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 116659647
1-cyclooctyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 80601563
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779788
1-(1-ethylcyclopentyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779670

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one (CID 116659833) is 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one is CCn1nc(C)cc1CC(=O)CC1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one?
The InChIKey is ZAVRROCTMSRAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-17-14(9-12(2)16-17)11-15(18)10-13-7-5-4-6-8-13/h7,9H,3-6,8,10-11H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one?
1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 116659833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).