3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H31N3O4 — CID 135458529

About 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135458529) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135458529
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C30H31N3O4/c1-20(2)36-17-9-16-33-29(22-12-8-13-23(18-22)37-19-21-10-4-3-5-11-21)26-27(31-32-28(26)30(33)35)24-14-6-7-15-25(24)34/h3-8,10-15,18,20,29,34H,9,16-17,19H2,1-2H3,(H,31,32)
• InChIKey: JNOZQUWFEDGAAM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135458529) is 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is JNOZQUWFEDGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20(2)36-17-9-16-33-29(22-12-8-13-23(18-22)37-19-21-10-4-3-5-11-21)26-27(31-32-28(26)30(33)35)24-14-6-7-15-25(24)34/h3-8,10-15,18,20,29,34H,9,16-17,19H2,1-2H3,(H,31,32).

What are the key properties of 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 497.60 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135458529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).