1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide

C105H107ClFN19O5S — CID 157230051

About 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide

1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 157230051) has the molecular formula C105H107ClFN19O5S and a molecular weight of 1801.66 g/mol. Its IUPAC name is 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
• PubChem CID: 157230051
• Molecular Formula: C105H107ClFN19O5S
• Molecular Weight: 1801.66 g/mol
• Exact Mass: 1799.81
• IUPAC Name: 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
• SMILES: [H]/N=C(\C)c1ccc(CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2cnc(-c3ccccc3)s2)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
• InChI: InChI=1S/C22H23ClN4O.C22H24N4O.C22H23N3O.C20H20FN5O.C19H17N3OS/c1-14(24)18-10-8-17(9-11-18)12-25-22(28)21-15(2)26-27(16(21)3)13-19-6-4-5-7-20(19)23;1-15(23)20-11-9-18(10-12-20)13-24-22(27)21-16(2)25-26(17(21)3)14-19-7-5-4-6-8-19;1-15-13-21(17(3)25(15)20-7-5-4-6-8-20)22(26)24-14-18-9-11-19(12-10-18)16(2)23;1-13(22)17-7-3-15(4-8-17)11-23-20(27)19-14(2)26(25-24-19)12-16-5-9-18(21)10-6-16;1-13(20)15-9-7-14(8-10-15)11-21-18(23)17-12-22-19(24-17)16-5-3-2-4-6-16/h4-11,24H,12-13H2,1-3H3,(H,25,28);4-12,23H,13-14H2,1-3H3,(H,24,27);4-13,23H,14H2,1-3H3,(H,24,26);3-10,22H,11-12H2,1-2H3,(H,23,27);2-10,12,20H,11H2,1H3,(H,21,23)/b24-14+;23-15+;23-16+;22-13+;20-13+
• InChIKey: ATZPAJNARLNCMD-QKTLTLCUSA-N
• XLogP: 20.02
• TPSA: 348.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.66
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide (CID 157230051) is 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide is [H]/N=C(\C)c1ccc(CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2cnc(-c3ccccc3)s2)cc1.[H]/N=C(\C)c1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1.

What is the InChIKey of 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide?

The InChIKey is ATZPAJNARLNCMD-QKTLTLCUSA-N. The full InChI is InChI=1S/C22H23ClN4O.C22H24N4O.C22H23N3O.C20H20FN5O.C19H17N3OS/c1-14(24)18-10-8-17(9-11-18)12-25-22(28)21-15(2)26-27(16(21)3)13-19-6-4-5-7-20(19)23;1-15(23)20-11-9-18(10-12-20)13-24-22(27)21-16(2)25-26(17(21)3)14-19-7-5-4-6-8-19;1-15-13-21(17(3)25(15)20-7-5-4-6-8-20)22(26)24-14-18-9-11-19(12-10-18)16(2)23;1-13(22)17-7-3-15(4-8-17)11-23-20(27)19-14(2)26(25-24-19)12-16-5-9-18(21)10-6-16;1-13(20)15-9-7-14(8-10-15)11-21-18(23)17-12-22-19(24-17)16-5-3-2-4-6-16/h4-11,24H,12-13H2,1-3H3,(H,25,28);4-12,23H,13-14H2,1-3H3,(H,24,27);4-13,23H,14H2,1-3H3,(H,24,26);3-10,22H,11-12H2,1-2H3,(H,23,27);2-10,12,20H,11H2,1H3,(H,21,23)/b24-14+;23-15+;23-16+;22-13+;20-13+.

What are the key properties of 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide?

1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 1801.66 g/mol, XLogP of 20.02, 28 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;1-[(2-chlorophenyl)methyl]-N-[(4-ethanimidoylphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide;N-[(4-ethanimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157230051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).