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

C5H8N2O — CID 535243

IUPAC2,4-dimethyl-4H-pyrazol-3-one
SMILESCC1C=NN(C)C1=O
InChIInChI=1S/C5H8N2O/c1-4-3-6-7(2)5(4)8/h3-4H,1-2H3
InChIKeyMXOJCJMABJVNNA-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.08
Rot. Bonds

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

2,4-dimethyl-4H-pyrazol-3-one (PubChem CID 535243) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 2,4-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4H-pyrazol-3-one
PubChem CID535243
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name2,4-dimethyl-4H-pyrazol-3-one
SMILESCC1C=NN(C)C1=O
InChIInChI=1S/C5H8N2O/c1-4-3-6-7(2)5(4)8/h3-4H,1-2H3
InChIKeyMXOJCJMABJVNNA-UHFFFAOYSA-N
XLogP0.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-4H-pyrazol-3-one (CID 535243) is 2,4-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-4H-pyrazol-3-one is CC1C=NN(C)C1=O.
What is the InChIKey of 2,4-dimethyl-4H-pyrazol-3-one?
The InChIKey is MXOJCJMABJVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-4-3-6-7(2)5(4)8/h3-4H,1-2H3.
What are the key properties of 2,4-dimethyl-4H-pyrazol-3-one?
2,4-dimethyl-4H-pyrazol-3-one has a molecular weight of 112.13 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 535243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).