1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

C20H21BrN8O — CID 19264331

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19264331) has the molecular formula C20H21BrN8O and a molecular weight of 469.35 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19264331
• Molecular Formula: C20H21BrN8O
• Molecular Weight: 469.35 g/mol
• Exact Mass: 468.10
• IUPAC Name: 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(Cn2cnc(NC(=O)c3ccn(Cn4nc(C)c(Br)c4C)n3)n2)cc1
• InChI: InChI=1S/C20H21BrN8O/c1-13-4-6-16(7-5-13)10-28-11-22-20(26-28)23-19(30)17-8-9-27(25-17)12-29-15(3)18(21)14(2)24-29/h4-9,11H,10,12H2,1-3H3,(H,23,26,30)
• InChIKey: VQAAQGXAEOFMHQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19264331) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3ccn(Cn4nc(C)c(Br)c4C)n3)n2)cc1.

What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is VQAAQGXAEOFMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN8O/c1-13-4-6-16(7-5-13)10-28-11-22-20(26-28)23-19(30)17-8-9-27(25-17)12-29-15(3)18(21)14(2)24-29/h4-9,11H,10,12H2,1-3H3,(H,23,26,30).

What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 469.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19264331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).