2-methyl-1H-pyrazol-3-one

C4H6N2O — CID 10986160

IUPAC2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]ccc1=O
InChIInChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,5H,1H3
InChIKeyJMARSTSWTFXHMC-UHFFFAOYSA-N
MW98.10 g/mol
LogP-0.29
Rot. Bonds

About 2-methyl-1H-pyrazol-3-one

2-methyl-1H-pyrazol-3-one (PubChem CID 10986160) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is 2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-1H-pyrazol-3-one
PubChem CID10986160
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC Name2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]ccc1=O
InChIInChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,5H,1H3
InChIKeyJMARSTSWTFXHMC-UHFFFAOYSA-N
XLogP-0.29
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-1H-pyrazol-3-one (CID 10986160) is 2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-1H-pyrazol-3-one is Cn1[nH]ccc1=O.
What is the InChIKey of 2-methyl-1H-pyrazol-3-one?
The InChIKey is JMARSTSWTFXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,5H,1H3.
What are the key properties of 2-methyl-1H-pyrazol-3-one?
2-methyl-1H-pyrazol-3-one has a molecular weight of 98.10 g/mol, XLogP of -0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 10986160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).