5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H31N5O3 — CID 43857179

About 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857179) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857179
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H31N5O3/c1-22-9-11-24(12-10-22)29-28-30(35-34-29)32(38)37(17-6-16-36-18-15-33-21-36)31(28)25-13-14-26(27(19-25)39-2)40-20-23-7-4-3-5-8-23/h3-5,7-15,18-19,21,31H,6,16-17,20H2,1-2H3,(H,34,35)
• InChIKey: PEZYZOJVSSXCFL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857179) is 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1.

What is the InChIKey of 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PEZYZOJVSSXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-22-9-11-24(12-10-22)29-28-30(35-34-29)32(38)37(17-6-16-36-18-15-33-21-36)31(28)25-13-14-26(27(19-25)39-2)40-20-23-7-4-3-5-8-23/h3-5,7-15,18-19,21,31H,6,16-17,20H2,1-2H3,(H,34,35).

What are the key properties of 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 533.63 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).