1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone

C49H40N8O6 — CID 139236276

About 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone

1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone (PubChem CID 139236276) has the molecular formula C49H40N8O6 and a molecular weight of 836.91 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone
• PubChem CID: 139236276
• Molecular Formula: C49H40N8O6
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.31
• IUPAC Name: 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccc(-n2nc(C(=O)c3cn(-c4ccc(C)cc4)nc3C(C)=O)c(C(=O)c3cn(-c4ccc(C)cc4)nc3C(C)=O)c2C)cc1
• InChI: InChI=1S/C49H40N8O6/c1-27-8-16-35(17-9-27)54-24-39(43(50-54)31(5)58)47(61)34-14-22-38(23-15-34)57-30(4)42(48(62)40-25-55(51-44(40)32(6)59)36-18-10-28(2)11-19-36)46(53-57)49(63)41-26-56(52-45(41)33(7)60)37-20-12-29(3)13-21-37/h8-26H,1-7H3
• InChIKey: RSUCQLHBRQAHPX-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 173.70 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?

The IUPAC name of 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone (CID 139236276) is 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccc(-n2nc(C(=O)c3cn(-c4ccc(C)cc4)nc3C(C)=O)c(C(=O)c3cn(-c4ccc(C)cc4)nc3C(C)=O)c2C)cc1.

What is the InChIKey of 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?

The InChIKey is RSUCQLHBRQAHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N8O6/c1-27-8-16-35(17-9-27)54-24-39(43(50-54)31(5)58)47(61)34-14-22-38(23-15-34)57-30(4)42(48(62)40-25-55(51-44(40)32(6)59)36-18-10-28(2)11-19-36)46(53-57)49(63)41-26-56(52-45(41)33(7)60)37-20-12-29(3)13-21-37/h8-26H,1-7H3.

What are the key properties of 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?

1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone has a molecular weight of 836.91 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3,4-bis[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methylpyrazol-1-yl]benzoyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 139236276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).