2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate

C48H43FN10O7 — CID 163695753

IUPAC2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc(F)c(C#N)c2)n1O.CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1C.COn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)Nc1ccccc1
InChIInChI=1S/C19H16N4O2.C15H15N3O2.C14H12FN3O3/c1-13-17(19(24)22-16-9-4-3-5-10-16)23(25-2)18(21-13)15-8-6-7-14(11-15)12-20;1-4-20-15(19)13-10(2)17-14(18(13)3)12-7-5-6-11(8-12)9-16;1-3-21-14(19)12-8(2)17-13(18(12)20)9-4-5-11(15)10(6-9)7-16/h3-11H,1-2H3,(H,22,24);5-8H,4H2,1-3H3;4-6,20H,3H2,1-2H3
InChIKeyJWUNFEQZWTWINK-UHFFFAOYSA-N
MW890.93 g/mol
LogP7.77
Rot. Bonds10

About 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate

2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate (PubChem CID 163695753) has the molecular formula C48H43FN10O7 and a molecular weight of 890.93 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate
PubChem CID163695753
Molecular FormulaC48H43FN10O7
Molecular Weight890.93 g/mol
Exact Mass890.33
IUPAC Name2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc(F)c(C#N)c2)n1O.CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1C.COn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)Nc1ccccc1
InChIInChI=1S/C19H16N4O2.C15H15N3O2.C14H12FN3O3/c1-13-17(19(24)22-16-9-4-3-5-10-16)23(25-2)18(21-13)15-8-6-7-14(11-15)12-20;1-4-20-15(19)13-10(2)17-14(18(13)3)12-7-5-6-11(8-12)9-16;1-3-21-14(19)12-8(2)17-13(18(12)20)9-4-5-11(15)10(6-9)7-16/h3-11H,1-2H3,(H,22,24);5-8H,4H2,1-3H3;4-6,20H,3H2,1-2H3
InChIKeyJWUNFEQZWTWINK-UHFFFAOYSA-N
XLogP7.77
TPSA235.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.93
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
2-(3-cyanophenyl)-5-methyl-3-propan-2-yloxyimidazole-4-carboxylic acid
CID 170162960
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate
CID 10268194
2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid
CID 170161093
3-[3-(3-cyanophenyl)-5-methyl-1,2,4-triazol-1-yl]-N-phenylpropanamide
CID 84590718
ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 71087899
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
2-(3-cyano-4-fluoroanilino)-N-phenylacetamide
CID 62317173

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate?
The IUPAC name of 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate (CID 163695753) is 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2ccc(F)c(C#N)c2)n1O.CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1C.COn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)Nc1ccccc1.
What is the InChIKey of 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate?
The InChIKey is JWUNFEQZWTWINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2.C15H15N3O2.C14H12FN3O3/c1-13-17(19(24)22-16-9-4-3-5-10-16)23(25-2)18(21-13)15-8-6-7-14(11-15)12-20;1-4-20-15(19)13-10(2)17-14(18(13)3)12-7-5-6-11(8-12)9-16;1-3-21-14(19)12-8(2)17-13(18(12)20)9-4-5-11(15)10(6-9)7-16/h3-11H,1-2H3,(H,22,24);5-8H,4H2,1-3H3;4-6,20H,3H2,1-2H3.
What are the key properties of 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate?
2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate has a molecular weight of 890.93 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 163695753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).