4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

C15H18N2O2 — CID 15787923

IUPAC4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)C(C)(C)C
InChIInChI=1S/C15H18N2O2/c1-10-12(13(18)15(2,3)4)14(19)17(16-10)11-8-6-5-7-9-11/h5-9,12H,1-4H3
InChIKeyXSWAHJWUTJSELS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.64
Rot. Bonds2

About 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 15787923) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID15787923
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)C(C)(C)C
InChIInChI=1S/C15H18N2O2/c1-10-12(13(18)15(2,3)4)14(19)17(16-10)11-8-6-5-7-9-11/h5-9,12H,1-4H3
InChIKeyXSWAHJWUTJSELS-UHFFFAOYSA-N
XLogP2.64
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 15787923) is 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1C(=O)C(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is XSWAHJWUTJSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-12(13(18)15(2,3)4)14(19)17(16-10)11-8-6-5-7-9-11/h5-9,12H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 258.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 15787923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).