5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one

C12H12N2O2 — CID 83887056

IUPAC5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCC(=O)c1cc(=O)n(-c2ccccc2C)[nH]1
InChIInChI=1S/C12H12N2O2/c1-8-5-3-4-6-11(8)14-12(16)7-10(13-14)9(2)15/h3-7,13H,1-2H3
InChIKeyQKBLDZDRUSDXBJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.68
Rot. Bonds2

About 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one

5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one (PubChem CID 83887056) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one
PubChem CID83887056
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCC(=O)c1cc(=O)n(-c2ccccc2C)[nH]1
InChIInChI=1S/C12H12N2O2/c1-8-5-3-4-6-11(8)14-12(16)7-10(13-14)9(2)15/h3-7,13H,1-2H3
InChIKeyQKBLDZDRUSDXBJ-UHFFFAOYSA-N
XLogP1.68
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one (CID 83887056) is 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one is CC(=O)c1cc(=O)n(-c2ccccc2C)[nH]1.
What is the InChIKey of 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is QKBLDZDRUSDXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-5-3-4-6-11(8)14-12(16)7-10(13-14)9(2)15/h3-7,13H,1-2H3.
What are the key properties of 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 216.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 83887056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).