4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one

C8H13N2O2+ — CID 23468153

IUPAC4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one
SMILESCC(=O)C1=C(C)N(C)[NH+](C)C1=O
InChIInChI=1S/C8H12N2O2/c1-5-7(6(2)11)8(12)10(4)9(5)3/h1-4H3/p+1
InChIKeyWIWWVAFVUIJRIG-UHFFFAOYSA-O
MW169.20 g/mol
LogP-1.25
Rot. Bonds1

About 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one

4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one (PubChem CID 23468153) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one.

Molecular Properties

Compound Name4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one
PubChem CID23468153
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one
SMILESCC(=O)C1=C(C)N(C)[NH+](C)C1=O
InChIInChI=1S/C8H12N2O2/c1-5-7(6(2)11)8(12)10(4)9(5)3/h1-4H3/p+1
InChIKeyWIWWVAFVUIJRIG-UHFFFAOYSA-O
XLogP-1.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one?
The IUPAC name of 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one (CID 23468153) is 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one.
What is the SMILES notation for 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one?
The canonical SMILES for 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one is CC(=O)C1=C(C)N(C)[NH+](C)C1=O.
What is the InChIKey of 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one?
The InChIKey is WIWWVAFVUIJRIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O2/c1-5-7(6(2)11)8(12)10(4)9(5)3/h1-4H3/p+1.
What are the key properties of 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one?
4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one has a molecular weight of 169.20 g/mol, XLogP of -1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1,2,3-trimethyl-1H-pyrazol-1-ium-5-one is sourced from PubChem (CID 23468153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).