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

C12H12N2O2 — CID 84723857

IUPAC5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCC(=O)c1cccc(-c2cc(=O)n(C)[nH]2)c1
InChIInChI=1S/C12H12N2O2/c1-8(15)9-4-3-5-10(6-9)11-7-12(16)14(2)13-11/h3-7,13H,1-2H3
InChIKeyZTHHLAURQGOSML-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.58
Rot. Bonds2

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

5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 84723857) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one
PubChem CID84723857
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCC(=O)c1cccc(-c2cc(=O)n(C)[nH]2)c1
InChIInChI=1S/C12H12N2O2/c1-8(15)9-4-3-5-10(6-9)11-7-12(16)14(2)13-11/h3-7,13H,1-2H3
InChIKeyZTHHLAURQGOSML-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one (CID 84723857) is 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one is CC(=O)c1cccc(-c2cc(=O)n(C)[nH]2)c1.
What is the InChIKey of 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is ZTHHLAURQGOSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(15)9-4-3-5-10(6-9)11-7-12(16)14(2)13-11/h3-7,13H,1-2H3.
What are the key properties of 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one?
5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 216.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 84723857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).