N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

C85H81BrCl2F3N25O8 — CID 159722913

About N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (PubChem CID 159722913) has the molecular formula C85H81BrCl2F3N25O8 and a molecular weight of 1788.55 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
• PubChem CID: 159722913
• Molecular Formula: C85H81BrCl2F3N25O8
• Molecular Weight: 1788.55 g/mol
• Exact Mass: 1785.52
• IUPAC Name: N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1)N(C)C
• InChI: InChI=1S/C22H20ClN7O2.C21H21BrN6O2.C21H20ClFN6O2.C21H20F2N6O2/c1-25-18-11-15(23)9-10-17(18)27-22(32)16-12-26-30(4)20(16)28-21(31)14-7-5-13(6-8-14)19(24)29(2)3;1-27(2)18(23)13-4-6-14(7-5-13)20(29)26-19-17(12-24-28(19)3)21(30)25-16-10-8-15(22)9-11-16;1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(23)10-16(17)22;1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(22)10-16(17)23/h5-12,24H,2-4H3,(H,27,32)(H,28,31);4-12,23H,1-3H3,(H,25,30)(H,26,29);2*4-11,24H,1-3H3,(H,26,31)(H,27,30)/b24-19-;23-18-;2*24-18-
• InChIKey: NAGMTPCGCUVJGJ-RHKFTESTSA-N
• XLogP: 14.28
• TPSA: 416.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.55
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (CID 159722913) is N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1)N(C)C.

What is the InChIKey of N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

The InChIKey is NAGMTPCGCUVJGJ-RHKFTESTSA-N. The full InChI is InChI=1S/C22H20ClN7O2.C21H21BrN6O2.C21H20ClFN6O2.C21H20F2N6O2/c1-25-18-11-15(23)9-10-17(18)27-22(32)16-12-26-30(4)20(16)28-21(31)14-7-5-13(6-8-14)19(24)29(2)3;1-27(2)18(23)13-4-6-14(7-5-13)20(29)26-19-17(12-24-28(19)3)21(30)25-16-10-8-15(22)9-11-16;1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(23)10-16(17)22;1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(22)10-16(17)23/h5-12,24H,2-4H3,(H,27,32)(H,28,31);4-12,23H,1-3H3,(H,25,30)(H,26,29);2*4-11,24H,1-3H3,(H,26,31)(H,27,30)/b24-19-;23-18-;2*24-18-.

What are the key properties of N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?

N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 1788.55 g/mol, XLogP of 14.28, 20 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 159722913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).