4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one

C13H22N2O2 — CID 4118425

IUPAC4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one
SMILESCCCCCCCC(=O)N1N=C(C)C(C)C1=O
InChIInChI=1S/C13H22N2O2/c1-4-5-6-7-8-9-12(16)15-13(17)10(2)11(3)14-15/h10H,4-9H2,1-3H3
InChIKeyYLLQBPNQVBXTPU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds6

About 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one

4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one (PubChem CID 4118425) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one
PubChem CID4118425
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one
SMILESCCCCCCCC(=O)N1N=C(C)C(C)C1=O
InChIInChI=1S/C13H22N2O2/c1-4-5-6-7-8-9-12(16)15-13(17)10(2)11(3)14-15/h10H,4-9H2,1-3H3
InChIKeyYLLQBPNQVBXTPU-UHFFFAOYSA-N
XLogP2.73
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one (CID 4118425) is 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one is CCCCCCCC(=O)N1N=C(C)C(C)C1=O.
What is the InChIKey of 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one?
The InChIKey is YLLQBPNQVBXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-5-6-7-8-9-12(16)15-13(17)10(2)11(3)14-15/h10H,4-9H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one?
4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-octanoyl-4H-pyrazol-3-one is sourced from PubChem (CID 4118425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).