N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C67H51Br2Cl2F9IN29O6 — CID 160992660

About N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 160992660) has the molecular formula C67H51Br2Cl2F9IN29O6 and a molecular weight of 1886.94 g/mol. Its IUPAC name is N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 160992660
• Molecular Formula: C67H51Br2Cl2F9IN29O6
• Molecular Weight: 1886.94 g/mol
• Exact Mass: 1883.12
• IUPAC Name: N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]CNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC(C)C)c1
• InChI: InChI=1S/C24H20BrF3N10O2.C22H15BrClF3N10O2.C21H16ClF3IN9O2/c1-12(2)31-21(39)16-9-14(29-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)6-5-7-30-20;1-11-6-12(23)7-14(19(38)30-10-28-2)17(11)31-20(39)16-8-13(9-36-34-21(32-35-36)22(25,26)27)33-37(16)18-15(24)4-3-5-29-18;1-10-6-11(26)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(23,24)25)31-35(15)17-14(22)4-3-5-28-17/h5-10,12H,11H2,1-3H3,(H,31,39)(H,32,40);3-8H,9-10H2,1H3,(H,30,38)(H,31,39);3-8H,9H2,1-2H3,(H,27,36)(H,29,37)
• InChIKey: TUVOGGWOZJJOGB-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 406.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.94
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 160992660) is N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]CNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC(C)C)c1.

What is the InChIKey of N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is TUVOGGWOZJJOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N10O2.C22H15BrClF3N10O2.C21H16ClF3IN9O2/c1-12(2)31-21(39)16-9-14(29-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)6-5-7-30-20;1-11-6-12(23)7-14(19(38)30-10-28-2)17(11)31-20(39)16-8-13(9-36-34-21(32-35-36)22(25,26)27)33-37(16)18-15(24)4-3-5-29-18;1-10-6-11(26)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(23,24)25)31-35(15)17-14(22)4-3-5-28-17/h5-10,12H,11H2,1-3H3,(H,31,39)(H,32,40);3-8H,9-10H2,1H3,(H,30,38)(H,31,39);3-8H,9H2,1-2H3,(H,27,36)(H,29,37).

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

N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 1886.94 g/mol, XLogP of 11.74, 20 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 160992660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).