5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H26ClN3O3 — CID 43856122

About 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856122) has the molecular formula C32H26ClN3O3 and a molecular weight of 536.03 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856122
• Molecular Formula: C32H26ClN3O3
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.17
• IUPAC Name: 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H26ClN3O3/c1-38-27-18-23(16-17-26(27)39-20-21-10-4-2-5-11-21)31-28-29(22-12-6-3-7-13-22)34-35-30(28)32(37)36(31)19-24-14-8-9-15-25(24)33/h2-18,31H,19-20H2,1H3,(H,34,35)
• InChIKey: TTZIVHOLWUAHLT-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856122) is 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)ccc1OCc1ccccc1.

What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is TTZIVHOLWUAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O3/c1-38-27-18-23(16-17-26(27)39-20-21-10-4-2-5-11-21)31-28-29(22-12-6-3-7-13-22)34-35-30(28)32(37)36(31)19-24-14-8-9-15-25(24)33/h2-18,31H,19-20H2,1H3,(H,34,35).

What are the key properties of 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 536.03 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).