5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate

C82H79Cl4N23O8 — CID 159003447

About 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate

5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate (PubChem CID 159003447) has the molecular formula C82H79Cl4N23O8 and a molecular weight of 1656.50 g/mol. Its IUPAC name is 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate.

Molecular Properties

• Compound Name: 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate
• PubChem CID: 159003447
• Molecular Formula: C82H79Cl4N23O8
• Molecular Weight: 1656.50 g/mol
• Exact Mass: 1653.52
• IUPAC Name: 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate
• SMILES: O.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.[H]/N=C(\N)c1ccc(CCc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1
• InChI: InChI=1S/C22H21ClN6O2.C21H19ClN6O2.C20H18ClN5O2.C19H19ClN6O.H2O/c1-28-18(17(13-26-28)22(31)27-20-8-7-16(23)12-25-20)11-19(30)14-3-5-15(6-4-14)21(24)29-9-2-10-29;1-27-17(16(12-25-27)21(30)26-19-7-6-15(22)11-24-19)10-18(29)13-2-4-14(5-3-13)20(23)28-8-9-28;1-12(22)13-3-5-14(6-4-13)18(27)9-17-16(11-24-26(17)2)20(28)25-19-8-7-15(21)10-23-19;1-26-16(8-4-12-2-5-13(6-3-12)18(21)22)15(11-24-26)19(27)25-17-9-7-14(20)10-23-17;/h3-8,12-13,24H,2,9-11H2,1H3,(H,25,27,31);2-7,11-12,23H,8-10H2,1H3,(H,24,26,30);3-8,10-11,22H,9H2,1-2H3,(H,23,25,28);2-3,5-7,9-11H,4,8H2,1H3,(H3,21,22)(H,23,25,27);1H2/b24-21-;23-20-;22-12+
• InChIKey: OAJDXXMAFVXKEU-QGQQRYJTSA-N
• XLogP: 11.46
• TPSA: 449.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.50
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate?

The IUPAC name of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate (CID 159003447) is 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate.

What is the SMILES notation for 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate?

The canonical SMILES for 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate is O.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.[H]/N=C(\N)c1ccc(CCc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.

What is the InChIKey of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate?

The InChIKey is OAJDXXMAFVXKEU-QGQQRYJTSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C21H19ClN6O2.C20H18ClN5O2.C19H19ClN6O.H2O/c1-28-18(17(13-26-28)22(31)27-20-8-7-16(23)12-25-20)11-19(30)14-3-5-15(6-4-14)21(24)29-9-2-10-29;1-27-17(16(12-25-27)21(30)26-19-7-6-15(22)11-24-19)10-18(29)13-2-4-14(5-3-13)20(23)28-8-9-28;1-12(22)13-3-5-14(6-4-13)18(27)9-17-16(11-24-26(17)2)20(28)25-19-8-7-15(21)10-23-19;1-26-16(8-4-12-2-5-13(6-3-12)18(21)22)15(11-24-26)19(27)25-17-9-7-14(20)10-23-17;/h3-8,12-13,24H,2,9-11H2,1H3,(H,25,27,31);2-7,11-12,23H,8-10H2,1H3,(H,24,26,30);3-8,10-11,22H,9H2,1-2H3,(H,23,25,28);2-3,5-7,9-11H,4,8H2,1H3,(H3,21,22)(H,23,25,27);1H2/b24-21-;23-20-;22-12+;;.

What are the key properties of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate?

5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate has a molecular weight of 1656.50 g/mol, XLogP of 11.46, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)ethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;hydrate is sourced from PubChem (CID 159003447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).