4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one

C22H26N6O — CID 135976122

IUPAC4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCCCc1ccc(/N=N/c2ccc(/N=N/c3c(C)[nH]n(C)c3=O)c(C)c2)cc1
InChIInChI=1S/C22H26N6O/c1-5-6-7-17-8-10-18(11-9-17)23-24-19-12-13-20(15(2)14-19)25-26-21-16(3)27-28(4)22(21)29/h8-14,27H,5-7H2,1-4H3/b24-23+,26-25+
InChIKeyWAVKCVGJVYSXMW-QSZPNPOGSA-N
MW390.49 g/mol
LogP6.50
Rot. Bonds7

About 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 135976122) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID135976122
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCCCc1ccc(/N=N/c2ccc(/N=N/c3c(C)[nH]n(C)c3=O)c(C)c2)cc1
InChIInChI=1S/C22H26N6O/c1-5-6-7-17-8-10-18(11-9-17)23-24-19-12-13-20(15(2)14-19)25-26-21-16(3)27-28(4)22(21)29/h8-14,27H,5-7H2,1-4H3/b24-23+,26-25+
InChIKeyWAVKCVGJVYSXMW-QSZPNPOGSA-N
XLogP6.50
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
CID 100995300
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 1492548
2-tert-butyl-5-ethyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one;4-[[4-[(4-butylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-cyclopentyl-5-methyl-1H-pyrazol-3-one;4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one;4-[[4-[(3,4-dibutylphenyl)diazenyl]phenyl]diazenyl]-2-methyl-5-pentyl-1H-pyrazol-3-one;2-methyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 162166322
4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]-N,N-diethylaniline
CID 161300188
4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline
CID 88577819
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 140692156
bis(4-decylphenyl)diazene
CID 71359462
5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
CID 136864735
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
1-[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970990
5-amino-2-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 1494897
5-butyl-4-methyl-2-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)-1H-pyrimidin-6-one
CID 136864725

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 135976122) is 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one is CCCCc1ccc(/N=N/c2ccc(/N=N/c3c(C)[nH]n(C)c3=O)c(C)c2)cc1.
What is the InChIKey of 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is WAVKCVGJVYSXMW-QSZPNPOGSA-N. The full InChI is InChI=1S/C22H26N6O/c1-5-6-7-17-8-10-18(11-9-17)23-24-19-12-13-20(15(2)14-19)25-26-21-16(3)27-28(4)22(21)29/h8-14,27H,5-7H2,1-4H3/b24-23+,26-25+.
What are the key properties of 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 390.49 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 135976122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).