5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide

C82H76Cl4N24O8 — CID 159317963

About 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide

5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide (PubChem CID 159317963) has the molecular formula C82H76Cl4N24O8 and a molecular weight of 1667.48 g/mol. Its IUPAC name is 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide
• PubChem CID: 159317963
• Molecular Formula: C82H76Cl4N24O8
• Molecular Weight: 1667.48 g/mol
• Exact Mass: 1664.50
• IUPAC Name: 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide
• SMILES: C/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCC1.[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
• InChI: InChI=1S/C22H21ClN6O2.C21H19ClN6O2.C20H19ClN6O2.C19H17ClN6O2/c1-28-20(18(13-25-28)22(31)26-17-9-7-16(23)8-10-17)27-21(30)15-5-3-14(4-6-15)19(24)29-11-2-12-29;1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28;1-23-17(22)12-3-5-13(6-4-12)19(28)26-18-16(11-24-27(18)2)20(29)25-15-9-7-14(21)8-10-15;1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h3-10,13,24H,2,11-12H2,1H3,(H,26,31)(H,27,30);2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29);3-11H,1-2H3,(H2,22,23)(H,25,29)(H,26,28);2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)/b24-19-;23-18-
• InChIKey: LDJUBJXXPYCIOM-IBZGJXMXSA-N
• XLogP: 12.60
• TPSA: 446.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1667.48
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

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-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?

The IUPAC name of 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide (CID 159317963) is 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide.

What is the SMILES notation for 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?

The canonical SMILES for 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide is C/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCC1.[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.

What is the InChIKey of 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?

The InChIKey is LDJUBJXXPYCIOM-IBZGJXMXSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C21H19ClN6O2.C20H19ClN6O2.C19H17ClN6O2/c1-28-20(18(13-25-28)22(31)26-17-9-7-16(23)8-10-17)27-21(30)15-5-3-14(4-6-15)19(24)29-11-2-12-29;1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28;1-23-17(22)12-3-5-13(6-4-12)19(28)26-18-16(11-24-27(18)2)20(29)25-15-9-7-14(21)8-10-15;1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h3-10,13,24H,2,11-12H2,1H3,(H,26,31)(H,27,30);2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29);3-11H,1-2H3,(H2,22,23)(H,25,29)(H,26,28);2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)/b24-19-;23-18-;;.

What are the key properties of 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?

5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide has a molecular weight of 1667.48 g/mol, XLogP of 12.60, 20 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 159317963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).