5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one

C18H18N2O — CID 164616424

IUPAC5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1C
InChIInChI=1S/C18H18N2O/c1-13-8-6-7-9-15(13)12-17-14(2)19-20(18(17)21)16-10-4-3-5-11-16/h3-11,17H,12H2,1-2H3
InChIKeyORTNHDWAKYRVJF-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.58
Rot. Bonds3

About 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one

5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 164616424) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID164616424
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1C
InChIInChI=1S/C18H18N2O/c1-13-8-6-7-9-15(13)12-17-14(2)19-20(18(17)21)16-10-4-3-5-11-16/h3-11,17H,12H2,1-2H3
InChIKeyORTNHDWAKYRVJF-UHFFFAOYSA-N
XLogP3.58
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one (CID 164616424) is 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1C.
What is the InChIKey of 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is ORTNHDWAKYRVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-8-6-7-9-15(13)12-17-14(2)19-20(18(17)21)16-10-4-3-5-11-16/h3-11,17H,12H2,1-2H3.
What are the key properties of 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 278.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 164616424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).