1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone

C13H22N2O — CID 62726492

IUPAC1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
SMILESCCCCCCn1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C13H22N2O/c1-5-6-7-8-9-15-11(3)13(12(4)16)10(2)14-15/h5-9H2,1-4H3
InChIKeyNDMXVCJAYYEULL-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds6

About 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone

1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone (PubChem CID 62726492) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
PubChem CID62726492
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
SMILESCCCCCCn1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C13H22N2O/c1-5-6-7-8-9-15-11(3)13(12(4)16)10(2)14-15/h5-9H2,1-4H3
InChIKeyNDMXVCJAYYEULL-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
5-amino-1-decyl-3-methylpyrazole-4-carboxamide
CID 21266075
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone
CID 112591651
1-decyl-3,5-dimethylpyrazole-4-sulfonamide
CID 81336690
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 118776267
2-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanamine
CID 62729687
1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
CID 18944080
7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid
CID 119350682
5-(4-ethyl-3,5-dimethylpyrazol-1-yl)pentan-1-ol
CID 62229176
1-[1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62726881

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone (CID 62726492) is 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone is CCCCCCn1nc(C)c(C(C)=O)c1C.
What is the InChIKey of 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone?
The InChIKey is NDMXVCJAYYEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-6-7-8-9-15-11(3)13(12(4)16)10(2)14-15/h5-9H2,1-4H3.
What are the key properties of 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone?
1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 62726492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).