2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one

C5H8N2O2 — CID 23368947

IUPAC2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CO)[nH]1
InChIInChI=1S/C5H8N2O2/c1-4-2-5(9)7(3-8)6-4/h2,6,8H,3H2,1H3
InChIKeyFKZAKYDOTFDSQL-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.57
Rot. Bonds1

About 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one

2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 23368947) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID23368947
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CO)[nH]1
InChIInChI=1S/C5H8N2O2/c1-4-2-5(9)7(3-8)6-4/h2,6,8H,3H2,1H3
InChIKeyFKZAKYDOTFDSQL-UHFFFAOYSA-N
XLogP-0.57
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
CID 574489
1,3-dimethyl-1H-pyrazol-5-ol
CID 2766847
2-(2-hydroxy-ethyl)-5-methyl-2H-pyrazol-3-ol
CID 12237030
5-(fluoromethyl)-2-methyl-1H-pyrazol-3-one
CID 18784503
1-ethyl-3-methyl-1H-pyrazol-5-ol
CID 4739005
3-(hydroxymethyl)-1-methyl-1H-pyrazol-5-ol
CID 12686291
5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde
CID 13436881
2,2,5-trimethyl-1H-pyrazol-2-ium-3-one
CID 13637909
5-hydroxy-1-hydroxyethyl-3-methyl-1H-pyrazole
CID 18377710
1-methanidyl-2,3-dimethyl-1H-pyrazol-1-ium-5-one
CID 21055092
2-ethyl-3-methyl-1H-pyrazol-5-one
CID 23381755
2-(2-hydroxypropyl)-5-methyl-1H-pyrazol-3-one
CID 54456517

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one (CID 23368947) is 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(CO)[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is FKZAKYDOTFDSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-4-2-5(9)7(3-8)6-4/h2,6,8H,3H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one?
2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 128.13 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23368947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).