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

C30H31N3O5 — CID 135675360

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

5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675360) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135675360
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C30H31N3O5/c1-3-37-17-9-16-33-29(26-27(31-32-28(26)30(33)35)22-12-7-8-13-23(22)34)21-14-15-24(25(18-21)36-2)38-19-20-10-5-4-6-11-20/h4-8,10-15,18,29,34H,3,9,16-17,19H2,1-2H3,(H,31,32)
• InChIKey: KMLCYTHIYZRBCE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675360) is 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)c(OC)c1.

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

The InChIKey is KMLCYTHIYZRBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-3-37-17-9-16-33-29(26-27(31-32-28(26)30(33)35)22-12-7-8-13-23(22)34)21-14-15-24(25(18-21)36-2)38-19-20-10-5-4-6-11-20/h4-8,10-15,18,29,34H,3,9,16-17,19H2,1-2H3,(H,31,32).

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

5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 513.59 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).