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

C20H14BrCl2FN6O2 — CID 19274840

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19274840) has the molecular formula C20H14BrCl2FN6O2 and a molecular weight of 540.18 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19274840
• Molecular Formula: C20H14BrCl2FN6O2
• Molecular Weight: 540.18 g/mol
• Exact Mass: 537.97
• IUPAC Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccn(COc2ccc(Br)cc2Cl)n1
• InChI: InChI=1S/C20H14BrCl2FN6O2/c21-13-2-4-18(16(23)7-13)32-11-29-6-5-17(27-29)19(31)26-20-25-10-30(28-20)9-12-1-3-14(24)8-15(12)22/h1-8,10H,9,11H2,(H,26,28,31)
• InChIKey: NDUXKCPELTUTBO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.18
LogP ≤ 5	5.02
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-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19274840) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-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-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

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

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

The InChIKey is NDUXKCPELTUTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2FN6O2/c21-13-2-4-18(16(23)7-13)32-11-29-6-5-17(27-29)19(31)26-20-25-10-30(28-20)9-12-1-3-14(24)8-15(12)22/h1-8,10H,9,11H2,(H,26,28,31).

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 540.18 g/mol, XLogP of 5.02, 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-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).