5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H31N3O2 — CID 43856356

About 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856356) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856356
• Molecular Formula: C30H31N3O2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.24
• IUPAC Name: 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C30H31N3O2/c1-19(2)22-11-13-24(14-12-22)29-26-27(23-9-5-20(3)6-10-23)31-32-28(26)30(34)33(29)18-17-21-7-15-25(35-4)16-8-21/h5-16,19,29H,17-18H2,1-4H3,(H,31,32)
• InChIKey: PDMCOTKZAMAMAM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856356) is 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PDMCOTKZAMAMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-19(2)22-11-13-24(14-12-22)29-26-27(23-9-5-20(3)6-10-23)31-32-28(26)30(34)33(29)18-17-21-7-15-25(35-4)16-8-21/h5-16,19,29H,17-18H2,1-4H3,(H,31,32).

What are the key properties of 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 465.60 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).