1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

C18H17N5O2 — CID 3781147

IUPAC1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(C#N)cc2)c1=O
InChIInChI=1S/C18H17N5O2/c1-3-4-9-23-17(24)15(11-20)12(2)16(18(23)25)22-21-14-7-5-13(10-19)6-8-14/h5-8,24H,3-4,9H2,1-2H3/b22-21+
InChIKeyQVZOVQYXMFCLBQ-QURGRASLSA-N
MW335.37 g/mol
LogP3.82
Rot. Bonds5

About 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 3781147) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID3781147
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(C#N)cc2)c1=O
InChIInChI=1S/C18H17N5O2/c1-3-4-9-23-17(24)15(11-20)12(2)16(18(23)25)22-21-14-7-5-13(10-19)6-8-14/h5-8,24H,3-4,9H2,1-2H3/b22-21+
InChIKeyQVZOVQYXMFCLBQ-QURGRASLSA-N
XLogP3.82
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (CID 3781147) is 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is CCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(C#N)cc2)c1=O.
What is the InChIKey of 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is QVZOVQYXMFCLBQ-QURGRASLSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-3-4-9-23-17(24)15(11-20)12(2)16(18(23)25)22-21-14-7-5-13(10-19)6-8-14/h5-8,24H,3-4,9H2,1-2H3/b22-21+.
What are the key properties of 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 335.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-cyanophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3781147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).