5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one

C11H12N4O — CID 612181

IUPAC5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C11H12N4O/c1-7-3-5-9(6-4-7)13-14-10-8(2)12-15-11(10)16/h3-6H,1-2H3,(H2,12,15,16)/b14-13+
InChIKeyJTUGZYQJTOWKKW-BUHFOSPRSA-N
MW216.24 g/mol
LogP2.74
Rot. Bonds2

About 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 612181) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID612181
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C11H12N4O/c1-7-3-5-9(6-4-7)13-14-10-8(2)12-15-11(10)16/h3-6H,1-2H3,(H2,12,15,16)/b14-13+
InChIKeyJTUGZYQJTOWKKW-BUHFOSPRSA-N
XLogP2.74
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one (CID 612181) is 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one is Cc1ccc(/N=N/c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is JTUGZYQJTOWKKW-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7-3-5-9(6-4-7)13-14-10-8(2)12-15-11(10)16/h3-6H,1-2H3,(H2,12,15,16)/b14-13+.
What are the key properties of 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 216.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methylphenyl)diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 612181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).