4-acetyl-1,2,5-trimethylpyrazol-3-one

C8H12N2O2 — CID 23468154

IUPAC4-acetyl-1,2,5-trimethylpyrazol-3-one
SMILESCC(=O)c1c(C)n(C)n(C)c1=O
InChIInChI=1S/C8H12N2O2/c1-5-7(6(2)11)8(12)10(4)9(5)3/h1-4H3
InChIKeyWIWWVAFVUIJRIG-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.23
Rot. Bonds1

About 4-acetyl-1,2,5-trimethylpyrazol-3-one

4-acetyl-1,2,5-trimethylpyrazol-3-one (PubChem CID 23468154) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-acetyl-1,2,5-trimethylpyrazol-3-one.

Molecular Properties

Compound Name4-acetyl-1,2,5-trimethylpyrazol-3-one
PubChem CID23468154
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-acetyl-1,2,5-trimethylpyrazol-3-one
SMILESCC(=O)c1c(C)n(C)n(C)c1=O
InChIInChI=1S/C8H12N2O2/c1-5-7(6(2)11)8(12)10(4)9(5)3/h1-4H3
InChIKeyWIWWVAFVUIJRIG-UHFFFAOYSA-N
XLogP0.23
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-1,2,5-trimethylpyrazol-3-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-1,2,5-trimethylpyrazol-3-one?
The IUPAC name of 4-acetyl-1,2,5-trimethylpyrazol-3-one (CID 23468154) is 4-acetyl-1,2,5-trimethylpyrazol-3-one.
What is the SMILES notation for 4-acetyl-1,2,5-trimethylpyrazol-3-one?
The canonical SMILES for 4-acetyl-1,2,5-trimethylpyrazol-3-one is CC(=O)c1c(C)n(C)n(C)c1=O.
What is the InChIKey of 4-acetyl-1,2,5-trimethylpyrazol-3-one?
The InChIKey is WIWWVAFVUIJRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-7(6(2)11)8(12)10(4)9(5)3/h1-4H3.
What are the key properties of 4-acetyl-1,2,5-trimethylpyrazol-3-one?
4-acetyl-1,2,5-trimethylpyrazol-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1,2,5-trimethylpyrazol-3-one is sourced from PubChem (CID 23468154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).