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

C17H14F3N5O4 — CID 135835822

IUPAC2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O4/c1-8(2)24-15(26)11(7-21)9(3)14(16(24)27)23-22-10-4-5-13(25(28)29)12(6-10)17(18,19)20/h4-6,8,26H,1-3H3/b23-22+
InChIKeyFVQGFMFHFYXPMT-GHVJWSGMSA-N
MW409.32 g/mol
LogP4.66
Rot. Bonds4

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

2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 135835822) has the molecular formula C17H14F3N5O4 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID135835822
Molecular FormulaC17H14F3N5O4
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O4/c1-8(2)24-15(26)11(7-21)9(3)14(16(24)27)23-22-10-4-5-13(25(28)29)12(6-10)17(18,19)20/h4-6,8,26H,1-3H3/b23-22+
InChIKeyFVQGFMFHFYXPMT-GHVJWSGMSA-N
XLogP4.66
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.66
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-(1-phenylethyl)pyridine-3-carbonitrile
CID 135835834
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835827
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
6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669076
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-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
methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate
CID 135981147
5-[[4-(4-chlorophenoxy)-2-nitrophenyl]diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 137383275
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 135835822) is 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1c(C#N)c(O)n(C(C)C)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-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is FVQGFMFHFYXPMT-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c1-8(2)24-15(26)11(7-21)9(3)14(16(24)27)23-22-10-4-5-13(25(28)29)12(6-10)17(18,19)20/h4-6,8,26H,1-3H3/b23-22+.
What are the key properties of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 409.32 g/mol, XLogP of 4.66, 4 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-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135835822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).