5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one

C33H28N4O2 — CID 57384994

About 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 57384994) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 57384994
• Molecular Formula: C33H28N4O2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.22
• IUPAC Name: 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc(-c2ccccc2)c1)c1c(C)[nH]n(-c2ccccc2)c1=O
• InChI: InChI=1S/C33H28N4O2/c1-22-29(32(38)36(34-22)27-17-8-4-9-18-27)31(26-16-12-15-25(21-26)24-13-6-3-7-14-24)30-23(2)35-37(33(30)39)28-19-10-5-11-20-28/h3-21,31,34-35H,1-2H3
• InChIKey: ZTOKQLOSIXTSLE-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 75.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one (CID 57384994) is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc(-c2ccccc2)c1)c1c(C)[nH]n(-c2ccccc2)c1=O.

What is the InChIKey of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?

The InChIKey is ZTOKQLOSIXTSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c1-22-29(32(38)36(34-22)27-17-8-4-9-18-27)31(26-16-12-15-25(21-26)24-13-6-3-7-14-24)30-23(2)35-37(33(30)39)28-19-10-5-11-20-28/h3-21,31,34-35H,1-2H3.

What are the key properties of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 512.61 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 57384994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).