4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H18N4O — CID 703794

IUPAC4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1
InChIInChI=1S/C18H18N4O/c1-12-9-10-16(13(2)11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,21H,1-3H3/b20-19+
InChIKeyRDMWLMHWWUHBKW-FMQUCBEESA-N
MW306.37 g/mol
LogP4.51
Rot. Bonds3

About 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 703794) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID703794
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1
InChIInChI=1S/C18H18N4O/c1-12-9-10-16(13(2)11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,21H,1-3H3/b20-19+
InChIKeyRDMWLMHWWUHBKW-FMQUCBEESA-N
XLogP4.51
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 703794) is 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RDMWLMHWWUHBKW-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-9-10-16(13(2)11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,21H,1-3H3/b20-19+.
What are the key properties of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 306.37 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).