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

C17H16N4O — CID 811779

IUPAC5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1cccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C17H16N4O/c1-12-7-6-8-14(11-12)18-19-16-13(2)20-21(17(16)22)15-9-4-3-5-10-15/h3-11,20H,1-2H3/b19-18+
InChIKeyLIJDRSPSHXYFCW-VHEBQXMUSA-N
MW292.34 g/mol
LogP4.20
Rot. Bonds3

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

5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 811779) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID811779
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1cccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C17H16N4O/c1-12-7-6-8-14(11-12)18-19-16-13(2)20-21(17(16)22)15-9-4-3-5-10-15/h3-11,20H,1-2H3/b19-18+
InChIKeyLIJDRSPSHXYFCW-VHEBQXMUSA-N
XLogP4.20
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.20
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 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 811779) is 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is Cc1cccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LIJDRSPSHXYFCW-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12-7-6-8-14(11-12)18-19-16-13(2)20-21(17(16)22)15-9-4-3-5-10-15/h3-11,20H,1-2H3/b19-18+.
What are the key properties of 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 811779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).