2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

C22H16F3N5O4 — CID 135835834

IUPAC2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O4/c1-12-16(11-26)20(31)29(13(2)14-6-4-3-5-7-14)21(32)19(12)28-27-15-8-9-18(30(33)34)17(10-15)22(23,24)25/h3-10,13,31H,1-2H3/b28-27+
InChIKeyNXRCOXRPWZIREW-BYYHNAKLSA-N
MW471.40 g/mol
LogP5.69
Rot. Bonds5

About 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135835834) has the molecular formula C22H16F3N5O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
PubChem CID135835834
Molecular FormulaC22H16F3N5O4
Molecular Weight471.40 g/mol
Exact Mass471.12
IUPAC Name2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O4/c1-12-16(11-26)20(31)29(13(2)14-6-4-3-5-7-14)21(32)19(12)28-27-15-8-9-18(30(33)34)17(10-15)22(23,24)25/h3-10,13,31H,1-2H3/b28-27+
InChIKeyNXRCOXRPWZIREW-BYYHNAKLSA-N
XLogP5.69
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835822
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835827
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001
6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669076
6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135668262
5-[(4-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835023
5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835864
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
5-[(2-fluorophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 135835401
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 135835834) is 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is Cc1c(C#N)c(O)n(C(C)c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is NXRCOXRPWZIREW-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H16F3N5O4/c1-12-16(11-26)20(31)29(13(2)14-6-4-3-5-7-14)21(32)19(12)28-27-15-8-9-18(30(33)34)17(10-15)22(23,24)25/h3-10,13,31H,1-2H3/b28-27+.
What are the key properties of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 471.40 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135835834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).