1-(2-methylpyrazol-3-yl)dodecan-3-one

C16H28N2O — CID 103024238

IUPAC1-(2-methylpyrazol-3-yl)dodecan-3-one
SMILESCCCCCCCCCC(=O)CCc1ccnn1C
InChIInChI=1S/C16H28N2O/c1-3-4-5-6-7-8-9-10-16(19)12-11-15-13-14-17-18(15)2/h13-14H,3-12H2,1-2H3
InChIKeySECJXVVYMSJREY-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.06
Rot. Bonds11

About 1-(2-methylpyrazol-3-yl)dodecan-3-one

1-(2-methylpyrazol-3-yl)dodecan-3-one (PubChem CID 103024238) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)dodecan-3-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)dodecan-3-one
PubChem CID103024238
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-(2-methylpyrazol-3-yl)dodecan-3-one
SMILESCCCCCCCCCC(=O)CCc1ccnn1C
InChIInChI=1S/C16H28N2O/c1-3-4-5-6-7-8-9-10-16(19)12-11-15-13-14-17-18(15)2/h13-14H,3-12H2,1-2H3
InChIKeySECJXVVYMSJREY-UHFFFAOYSA-N
XLogP4.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-1H-pyrazol-3-yl)propan-1-one
CID 10701890
rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carbaldehyde
CID 132351030
3-(2-Methylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-one
CID 103024362
3-(2-Methylpyrazol-3-yl)-1-[2-(trifluoromethyl)cyclohexyl]propan-1-one
CID 103024366
1-(4,4-Difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024404
4,4-Dimethyl-1-(1-methyl-1h-pyrazol-3-yl)pentan-1-one
CID 10607869
5-butyl-1-methyl-1H-pyrazole
CID 19383527
1,3-Dibutylpyrazole
CID 19604005
1-Methyl-3-butylpyrazole
CID 23168488
1-Butyl-5-propylpyrazole
CID 89102918
1-Ethyl-3-butylpyrazole
CID 90900447
1-Propyl-3-butylpyrazole
CID 90936272

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)dodecan-3-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)dodecan-3-one (CID 103024238) is 1-(2-methylpyrazol-3-yl)dodecan-3-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)dodecan-3-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)dodecan-3-one is CCCCCCCCCC(=O)CCc1ccnn1C.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)dodecan-3-one?
The InChIKey is SECJXVVYMSJREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-3-4-5-6-7-8-9-10-16(19)12-11-15-13-14-17-18(15)2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)dodecan-3-one?
1-(2-methylpyrazol-3-yl)dodecan-3-one has a molecular weight of 264.41 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)dodecan-3-one is sourced from PubChem (CID 103024238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).