3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

C24H23BrClN5O — CID 19283987

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 19283987) has the molecular formula C24H23BrClN5O and a molecular weight of 512.84 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 19283987
• Molecular Formula: C24H23BrClN5O
• Molecular Weight: 512.84 g/mol
• Exact Mass: 511.08
• IUPAC Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1nn(Cc2cccc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)c2)c(C)c1Br
• InChI: InChI=1S/C24H23BrClN5O/c1-15-11-22(29-30(15)13-18-7-9-21(26)10-8-18)27-24(32)20-6-4-5-19(12-20)14-31-17(3)23(25)16(2)28-31/h4-12H,13-14H2,1-3H3,(H,27,29,32)
• InChIKey: YPBAWQNNABTRGX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.84
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (CID 19283987) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)c2)c(C)c1Br.

What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

The InChIKey is YPBAWQNNABTRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O/c1-15-11-22(29-30(15)13-18-7-9-21(26)10-8-18)27-24(32)20-6-4-5-19(12-20)14-31-17(3)23(25)16(2)28-31/h4-12H,13-14H2,1-3H3,(H,27,29,32).

What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 512.84 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 19283987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).