4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one

C8H11N3O — CID 135692673

IUPAC4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILES[H]/N=C(\CC(C)=O)c1cc(C)[nH]n1
InChIInChI=1S/C8H11N3O/c1-5-3-8(11-10-5)7(9)4-6(2)12/h3,9H,4H2,1-2H3,(H,10,11)/b9-7+
InChIKeyPDFKJYRPHLYSIM-VQHVLOKHSA-N
MW165.20 g/mol
LogP1.07
Rot. Bonds3

About 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one

4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one (PubChem CID 135692673) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one
PubChem CID135692673
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILES[H]/N=C(\CC(C)=O)c1cc(C)[nH]n1
InChIInChI=1S/C8H11N3O/c1-5-3-8(11-10-5)7(9)4-6(2)12/h3,9H,4H2,1-2H3,(H,10,11)/b9-7+
InChIKeyPDFKJYRPHLYSIM-VQHVLOKHSA-N
XLogP1.07
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-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-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The IUPAC name of 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one (CID 135692673) is 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The canonical SMILES for 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one is [H]/N=C(\CC(C)=O)c1cc(C)[nH]n1.
What is the InChIKey of 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The InChIKey is PDFKJYRPHLYSIM-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H11N3O/c1-5-3-8(11-10-5)7(9)4-6(2)12/h3,9H,4H2,1-2H3,(H,10,11)/b9-7+.
What are the key properties of 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one has a molecular weight of 165.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-4-(5-methyl-1H-pyrazol-3-yl)butan-2-one is sourced from PubChem (CID 135692673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).