3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide

C21H22BrN7O — CID 19340408

About 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide

3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19340408) has the molecular formula C21H22BrN7O and a molecular weight of 468.36 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19340408
• Molecular Formula: C21H22BrN7O
• Molecular Weight: 468.36 g/mol
• Exact Mass: 467.11
• IUPAC Name: 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
• SMILES: CCn1ncc(Cn2cc(NC(=O)c3cccc(Cn4cc(Br)cn4)c3)cn2)c1C
• InChI: InChI=1S/C21H22BrN7O/c1-3-29-15(2)18(8-25-29)12-28-14-20(10-24-28)26-21(30)17-6-4-5-16(7-17)11-27-13-19(22)9-23-27/h4-10,13-14H,3,11-12H2,1-2H3,(H,26,30)
• InChIKey: DLDLJANRTCXZBX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 82.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (CID 19340408) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is CCn1ncc(Cn2cc(NC(=O)c3cccc(Cn4cc(Br)cn4)c3)cn2)c1C.

What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is DLDLJANRTCXZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN7O/c1-3-29-15(2)18(8-25-29)12-28-14-20(10-24-28)26-21(30)17-6-4-5-16(7-17)11-27-13-19(22)9-23-27/h4-10,13-14H,3,11-12H2,1-2H3,(H,26,30).

What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 468.36 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).