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

C23H21BrClN5O2 — CID 19408561

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide (PubChem CID 19408561) has the molecular formula C23H21BrClN5O2 and a molecular weight of 514.81 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19408561
• Molecular Formula: C23H21BrClN5O2
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.06
• IUPAC Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
• SMILES: Cc1nn(Cc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)c(C)c1Br
• InChI: InChI=1S/C23H21BrClN5O2/c1-15-22(24)16(2)30(28-15)12-17-5-3-6-18(9-17)23(31)27-20-11-26-29(13-20)14-32-21-8-4-7-19(25)10-21/h3-11,13H,12,14H2,1-2H3,(H,27,31)
• InChIKey: DTEZUFJEGKELGV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide (CID 19408561) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)c(C)c1Br.

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

The InChIKey is DTEZUFJEGKELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O2/c1-15-22(24)16(2)30(28-15)12-17-5-3-6-18(9-17)23(31)27-20-11-26-29(13-20)14-32-21-8-4-7-19(25)10-21/h3-11,13H,12,14H2,1-2H3,(H,27,31).

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide has a molecular weight of 514.81 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19408561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).