4,4-dimethyl-1H-pyrazol-5-one

C5H8N2O — CID 12878845

IUPAC4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C=NNC1=O
InChIInChI=1S/C5H8N2O/c1-5(2)3-6-7-4(5)8/h3H,1-2H3,(H,7,8)
InChIKeyLLRXJBAZMDODAN-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.13
Rot. Bonds

About 4,4-dimethyl-1H-pyrazol-5-one

4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 12878845) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4,4-dimethyl-1H-pyrazol-5-one
PubChem CID12878845
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C=NNC1=O
InChIInChI=1S/C5H8N2O/c1-5(2)3-6-7-4(5)8/h3H,1-2H3,(H,7,8)
InChIKeyLLRXJBAZMDODAN-UHFFFAOYSA-N
XLogP0.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4-dimethyl-1H-pyrazol-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 4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 4,4-dimethyl-1H-pyrazol-5-one (CID 12878845) is 4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 4,4-dimethyl-1H-pyrazol-5-one is CC1(C)C=NNC1=O.
What is the InChIKey of 4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is LLRXJBAZMDODAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-5(2)3-6-7-4(5)8/h3H,1-2H3,(H,7,8).
What are the key properties of 4,4-dimethyl-1H-pyrazol-5-one?
4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 112.13 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 12878845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).