4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one

C13H14N2O2 — CID 174459368

IUPAC4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)C(=O)c1c[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C13H14N2O2/c1-9(2)12(16)11-8-14-15(13(11)17)10-6-4-3-5-7-10/h3-9,14H,1-2H3
InChIKeyXZNOADZGAZIBIK-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.00
Rot. Bonds3

About 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one

4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 174459368) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID174459368
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one
SMILESCC(C)C(=O)c1c[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C13H14N2O2/c1-9(2)12(16)11-8-14-15(13(11)17)10-6-4-3-5-7-10/h3-9,14H,1-2H3
InChIKeyXZNOADZGAZIBIK-UHFFFAOYSA-N
XLogP2.00
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-phenyl-1H-pyrazol-3-one
CID 12799760
N-(3,4-dioxo-2-phenyl-1H-pyridazin-5-yl)acetamide
CID 91733255
5-amino-2-phenyl-1H-pyridazine-3,4-dione
CID 5200261
methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 66490214
5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
CID 70931304
2-phenyl-4-prop-2-enyl-1H-pyrazol-3-one
CID 91335498
bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
CID 173272004
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione
CID 118350766
methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135790030
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068749

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one (CID 174459368) is 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one is CC(C)C(=O)c1c[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is XZNOADZGAZIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(2)12(16)11-8-14-15(13(11)17)10-6-4-3-5-7-10/h3-9,14H,1-2H3.
What are the key properties of 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one?
4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 230.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 174459368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).