2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one

C30H34N6O — CID 136625886

IUPAC2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)CCc1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]n(C(C)(C)C)c3=O)cc2)cc1
InChIInChI=1S/C30H34N6O/c1-21(2)11-12-22-13-15-24(16-14-22)31-32-25-17-19-26(20-18-25)33-34-28-27(23-9-7-6-8-10-23)35-36(29(28)37)30(3,4)5/h6-10,13-21,35H,11-12H2,1-5H3/b32-31+,34-33+
InChIKeyKGTWGHQRVBYJPA-HSBKYFPUSA-N
MW494.64 g/mol
LogP9.02
Rot. Bonds8

About 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one

2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 136625886) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID136625886
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)CCc1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]n(C(C)(C)C)c3=O)cc2)cc1
InChIInChI=1S/C30H34N6O/c1-21(2)11-12-22-13-15-24(16-14-22)31-32-25-17-19-26(20-18-25)33-34-28-27(23-9-7-6-8-10-23)35-36(29(28)37)30(3,4)5/h6-10,13-21,35H,11-12H2,1-5H3/b32-31+,34-33+
InChIKeyKGTWGHQRVBYJPA-HSBKYFPUSA-N
XLogP9.02
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 59.02
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one (CID 136625886) is 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one is CC(C)CCc1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]n(C(C)(C)C)c3=O)cc2)cc1.
What is the InChIKey of 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is KGTWGHQRVBYJPA-HSBKYFPUSA-N. The full InChI is InChI=1S/C30H34N6O/c1-21(2)11-12-22-13-15-24(16-14-22)31-32-25-17-19-26(20-18-25)33-34-28-27(23-9-7-6-8-10-23)35-36(29(28)37)30(3,4)5/h6-10,13-21,35H,11-12H2,1-5H3/b32-31+,34-33+.
What are the key properties of 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one?
2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 494.64 g/mol, XLogP of 9.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-[[4-(3-methylbutyl)phenyl]diazenyl]phenyl]diazenyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 136625886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).