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

C12H20N2O — CID 103024329

IUPAC1-(2-methylpyrazol-3-yl)octan-3-one
SMILESCCCCCC(=O)CCc1ccnn1C
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-12(15)8-7-11-9-10-13-14(11)2/h9-10H,3-8H2,1-2H3
InChIKeyMLLBPBHUMJGOKI-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.50
Rot. Bonds7

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

1-(2-methylpyrazol-3-yl)octan-3-one (PubChem CID 103024329) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)octan-3-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)octan-3-one
PubChem CID103024329
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-(2-methylpyrazol-3-yl)octan-3-one
SMILESCCCCCC(=O)CCc1ccnn1C
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-12(15)8-7-11-9-10-13-14(11)2/h9-10H,3-8H2,1-2H3
InChIKeyMLLBPBHUMJGOKI-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.50
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)ethan-1-one
CID 15710468
1-(1-ethyl-1H-pyrazol-5-yl)ethan-1-one
CID 7017233
1-(1-Methyl-1H-pyrazol-5-yl)ethan-1-one
CID 7017416
1-(1-methyl-1H-pyrazol-3-yl)propan-1-one
CID 10701890
3-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 19622629
3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 19622632
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
1,3-Bis(1-methyl-1h-pyrazol-3-yl)propane-1,3-dione
CID 129876633

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)octan-3-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)octan-3-one (CID 103024329) is 1-(2-methylpyrazol-3-yl)octan-3-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)octan-3-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)octan-3-one is CCCCCC(=O)CCc1ccnn1C.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)octan-3-one?
The InChIKey is MLLBPBHUMJGOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-5-6-12(15)8-7-11-9-10-13-14(11)2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)octan-3-one?
1-(2-methylpyrazol-3-yl)octan-3-one has a molecular weight of 208.31 g/mol, XLogP of 2.50, 7 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)octan-3-one is sourced from PubChem (CID 103024329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).