2-acetyl-1H-pyrazol-3-one

C5H6N2O2 — CID 19078694

IUPAC2-acetyl-1H-pyrazol-3-one
SMILESCC(=O)n1[nH]ccc1=O
InChIInChI=1S/C5H6N2O2/c1-4(8)7-5(9)2-3-6-7/h2-3,6H,1H3
InChIKeyRJFPQQMSCUOYRO-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.16
Rot. Bonds

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

2-acetyl-1H-pyrazol-3-one (PubChem CID 19078694) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-acetyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-acetyl-1H-pyrazol-3-one
PubChem CID19078694
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name2-acetyl-1H-pyrazol-3-one
SMILESCC(=O)n1[nH]ccc1=O
InChIInChI=1S/C5H6N2O2/c1-4(8)7-5(9)2-3-6-7/h2-3,6H,1H3
InChIKeyRJFPQQMSCUOYRO-UHFFFAOYSA-N
XLogP-0.16
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1H-pyrazol-3-one?
The IUPAC name of 2-acetyl-1H-pyrazol-3-one (CID 19078694) is 2-acetyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-acetyl-1H-pyrazol-3-one?
The canonical SMILES for 2-acetyl-1H-pyrazol-3-one is CC(=O)n1[nH]ccc1=O.
What is the InChIKey of 2-acetyl-1H-pyrazol-3-one?
The InChIKey is RJFPQQMSCUOYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-4(8)7-5(9)2-3-6-7/h2-3,6H,1H3.
What are the key properties of 2-acetyl-1H-pyrazol-3-one?
2-acetyl-1H-pyrazol-3-one has a molecular weight of 126.11 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1H-pyrazol-3-one is sourced from PubChem (CID 19078694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).