N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C22H15BrClF3N10O2 — CID 58066414

About N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-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 (PubChem CID 58066414) has the molecular formula C22H15BrClF3N10O2 and a molecular weight of 623.78 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.

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
• PubChem CID: 58066414
• Molecular Formula: C22H15BrClF3N10O2
• Molecular Weight: 623.78 g/mol
• Exact Mass: 622.02
• IUPAC Name: N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]CNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H15BrClF3N10O2/c1-11-6-12(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/h3-8H,9-10H2,1H3,(H,30,38)(H,31,39)
• InChIKey: MHYJAXOMHVIPNN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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?

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 (CID 58066414) is N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-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?

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 is [C-]#[N+]CNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

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?

The InChIKey is MHYJAXOMHVIPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClF3N10O2/c1-11-6-12(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/h3-8H,9-10H2,1H3,(H,30,38)(H,31,39).

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?

N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 623.78 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 58066414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).