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

C5H8N2O2 — CID 12686291

IUPAC5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CO)cc1=O
InChIInChI=1S/C5H8N2O2/c1-7-5(9)2-4(3-8)6-7/h2,6,8H,3H2,1H3
InChIKeySIENFPKGYFYJPR-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.79
Rot. Bonds1

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

5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 12686291) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one
PubChem CID12686291
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CO)cc1=O
InChIInChI=1S/C5H8N2O2/c1-7-5(9)2-4(3-8)6-7/h2,6,8H,3H2,1H3
InChIKeySIENFPKGYFYJPR-UHFFFAOYSA-N
XLogP-0.79
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 ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one (CID 12686291) is 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(CO)cc1=O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is SIENFPKGYFYJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-7-5(9)2-4(3-8)6-7/h2,6,8H,3H2,1H3.
What are the key properties of 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one?
5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 128.13 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 12686291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).