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

C21H21BrN6O2 — CID 19454876

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19454876) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• PubChem CID: 19454876
• Molecular Formula: C21H21BrN6O2
• Molecular Weight: 469.34 g/mol
• Exact Mass: 468.09
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• SMILES: Cc1ccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C)c(Br)c4C)o3)n2)cc1
• InChI: InChI=1S/C21H21BrN6O2/c1-13-4-6-16(7-5-13)10-27-12-23-21(26-27)24-20(29)18-9-8-17(30-18)11-28-15(3)19(22)14(2)25-28/h4-9,12H,10-11H2,1-3H3,(H,24,26,29)
• InChIKey: SUKURZJYANUOGU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.34
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19454876) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C)c(Br)c4C)o3)n2)cc1.

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

The InChIKey is SUKURZJYANUOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-13-4-6-16(7-5-13)10-27-12-23-21(26-27)24-20(29)18-9-8-17(30-18)11-28-15(3)19(22)14(2)25-28/h4-9,12H,10-11H2,1-3H3,(H,24,26,29).

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19454876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).