4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

C18H18N2O — CID 69343421

IUPAC4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H18N2O/c1-13-8-10-16(11-9-13)20-18(21)17(14(2)19-20)12-15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3
InChIKeyFAIYDRDHNSIGKX-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.37
Rot. Bonds3

About 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 69343421) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID69343421
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H18N2O/c1-13-8-10-16(11-9-13)20-18(21)17(14(2)19-20)12-15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3
InChIKeyFAIYDRDHNSIGKX-UHFFFAOYSA-N
XLogP3.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 69343421) is 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is FAIYDRDHNSIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-8-10-16(11-9-13)20-18(21)17(14(2)19-20)12-15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3.
What are the key properties of 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 278.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 69343421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).