1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

C17H14BrClN8O — CID 19271844

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19271844) has the molecular formula C17H14BrClN8O and a molecular weight of 461.71 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19271844
• Molecular Formula: C17H14BrClN8O
• Molecular Weight: 461.71 g/mol
• Exact Mass: 460.02
• IUPAC Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(Cn2cc(Br)cn2)n1
• InChI: InChI=1S/C17H14BrClN8O/c18-13-7-21-27(9-13)11-25-5-4-15(23-25)16(28)22-17-20-10-26(24-17)8-12-2-1-3-14(19)6-12/h1-7,9-10H,8,11H2,(H,22,24,28)
• InChIKey: WGWYXOZFQOAHKT-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.71
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19271844) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(Cn2cc(Br)cn2)n1.

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

The InChIKey is WGWYXOZFQOAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN8O/c18-13-7-21-27(9-13)11-25-5-4-15(23-25)16(28)22-17-20-10-26(24-17)8-12-2-1-3-14(19)6-12/h1-7,9-10H,8,11H2,(H,22,24,28).

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

1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 461.71 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).