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

C21H18BrClN6O2 — CID 19274537

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19274537) has the molecular formula C21H18BrClN6O2 and a molecular weight of 501.77 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19274537
• Molecular Formula: C21H18BrClN6O2
• Molecular Weight: 501.77 g/mol
• Exact Mass: 500.04
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)n2)c1
• InChI: InChI=1S/C21H18BrClN6O2/c1-14-3-2-4-15(9-14)11-29-12-24-21(27-29)25-20(30)18-7-8-28(26-18)13-31-19-6-5-16(23)10-17(19)22/h2-10,12H,11,13H2,1H3,(H,25,27,30)
• InChIKey: BLIDXGUYSGCDFH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.77
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19274537) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)n2)c1.

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

The InChIKey is BLIDXGUYSGCDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN6O2/c1-14-3-2-4-15(9-14)11-29-12-24-21(27-29)25-20(30)18-7-8-28(26-18)13-31-19-6-5-16(23)10-17(19)22/h2-10,12H,11,13H2,1H3,(H,25,27,30).

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 501.77 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).