2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile

C18H16F3N5O5 — CID 135835827

IUPAC2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H16F3N5O5/c1-10-12(9-22)16(27)25(6-3-7-31-2)17(28)15(10)24-23-11-4-5-14(26(29)30)13(8-11)18(19,20)21/h4-5,8,27H,3,6-7H2,1-2H3/b24-23+
InChIKeyUIINEMMCWADVAJ-WCWDXBQESA-N
MW439.35 g/mol
LogP4.11
Rot. Bonds7

About 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile

2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile (PubChem CID 135835827) has the molecular formula C18H16F3N5O5 and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
PubChem CID135835827
Molecular FormulaC18H16F3N5O5
Molecular Weight439.35 g/mol
Exact Mass439.11
IUPAC Name2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H16F3N5O5/c1-10-12(9-22)16(27)25(6-3-7-31-2)17(28)15(10)24-23-11-4-5-14(26(29)30)13(8-11)18(19,20)21/h4-5,8,27H,3,6-7H2,1-2H3/b24-23+
InChIKeyUIINEMMCWADVAJ-WCWDXBQESA-N
XLogP4.11
TPSA143.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835822
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135835834
2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 136679307
5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835521
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835156
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669076
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668964

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile (CID 135835827) is 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile?
The InChIKey is UIINEMMCWADVAJ-WCWDXBQESA-N. The full InChI is InChI=1S/C18H16F3N5O5/c1-10-12(9-22)16(27)25(6-3-7-31-2)17(28)15(10)24-23-11-4-5-14(26(29)30)13(8-11)18(19,20)21/h4-5,8,27H,3,6-7H2,1-2H3/b24-23+.
What are the key properties of 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile?
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile has a molecular weight of 439.35 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).