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

C20H15BrClFN6O2 — CID 19274832

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19274832) has the molecular formula C20H15BrClFN6O2 and a molecular weight of 505.74 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19274832
• Molecular Formula: C20H15BrClFN6O2
• Molecular Weight: 505.74 g/mol
• Exact Mass: 504.01
• IUPAC Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccn(COc2ccc(Br)cc2Cl)n1
• InChI: InChI=1S/C20H15BrClFN6O2/c21-14-3-6-18(16(22)9-14)31-12-28-8-7-17(26-28)19(30)25-20-24-11-29(27-20)10-13-1-4-15(23)5-2-13/h1-9,11H,10,12H2,(H,25,27,30)
• InChIKey: PUWBNBRKNKOKJQ-UHFFFAOYSA-N
• XLogP: 4.37
• 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	505.74
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19274832) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccn(COc2ccc(Br)cc2Cl)n1.

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

The InChIKey is PUWBNBRKNKOKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClFN6O2/c21-14-3-6-18(16(22)9-14)31-12-28-8-7-17(26-28)19(30)25-20-24-11-29(27-20)10-13-1-4-15(23)5-2-13/h1-9,11H,10,12H2,(H,25,27,30).

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 505.74 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).