3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide

C84H64Br2Cl5F3N26O8 — CID 157289902

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide (PubChem CID 157289902) has the molecular formula C84H64Br2Cl5F3N26O8 and a molecular weight of 1959.68 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide
• PubChem CID: 157289902
• Molecular Formula: C84H64Br2Cl5F3N26O8
• Molecular Weight: 1959.68 g/mol
• Exact Mass: 1954.22
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NCC#N)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(=O)NCC#N)c1
• InChI: InChI=1S/C23H20ClF3N6O2.C21H18BrClN6O2.C20H13BrClN7O2.C20H13Cl2N7O2/c1-12-9-13(28-5)10-14(20(34)31-22(2,3)4)18(12)30-21(35)16-11-17(23(25,26)27)32-33(16)19-15(24)7-6-8-29-19;1-11(2)26-20(30)14-9-13(24-4)8-12(3)18(14)27-21(31)16-10-17(22)28-29(16)19-15(23)6-5-7-25-19;1-11-8-12(24-2)9-13(19(30)26-7-5-23)17(11)27-20(31)15-10-16(21)28-29(15)18-14(22)4-3-6-25-18;1-11-8-12(24-2)9-13(19(30)26-7-5-23)17(11)27-20(31)15-10-16(22)28-29(15)18-14(21)4-3-6-25-18/h6-11H,1-4H3,(H,30,35)(H,31,34);5-11H,1-3H3,(H,26,30)(H,27,31);2*3-4,6,8-10H,7H2,1H3,(H,26,30)(H,27,31)
• InChIKey: BARGJXXLMYDVGH-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 420.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.68
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide (CID 157289902) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NCC#N)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(=O)NCC#N)c1.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide?

The InChIKey is BARGJXXLMYDVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2.C21H18BrClN6O2.C20H13BrClN7O2.C20H13Cl2N7O2/c1-12-9-13(28-5)10-14(20(34)31-22(2,3)4)18(12)30-21(35)16-11-17(23(25,26)27)32-33(16)19-15(24)7-6-8-29-19;1-11(2)26-20(30)14-9-13(24-4)8-12(3)18(14)27-21(31)16-10-17(22)28-29(16)19-15(23)6-5-7-25-19;1-11-8-12(24-2)9-13(19(30)26-7-5-23)17(11)27-20(31)15-10-16(21)28-29(15)18-14(22)4-3-6-25-18;1-11-8-12(24-2)9-13(19(30)26-7-5-23)17(11)27-20(31)15-10-16(22)28-29(15)18-14(21)4-3-6-25-18/h6-11H,1-4H3,(H,30,35)(H,31,34);5-11H,1-3H3,(H,26,30)(H,27,31);2*3-4,6,8-10H,7H2,1H3,(H,26,30)(H,27,31).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide has a molecular weight of 1959.68 g/mol, XLogP of 18.50, 19 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(cyanomethylcarbamoyl)-4-isocyano-6-methylphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 157289902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).