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

C24H27N3O4 — CID 136833902

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

(4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136833902) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136833902
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCC)c1
• InChI: InChI=1S/C24H27N3O4/c1-3-30-14-8-13-27-23(16-9-7-10-17(15-16)31-4-2)20-21(25-26-22(20)24(27)29)18-11-5-6-12-19(18)28/h5-7,9-12,15,23,28H,3-4,8,13-14H2,1-2H3,(H,25,26)/t23-/m0/s1
• InChIKey: MNLMDMSAAHFSPM-QHCPKHFHSA-N
• XLogP: 4.15
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	4.15
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 (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136833902) is (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCC)c1.

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

The InChIKey is MNLMDMSAAHFSPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-30-14-8-13-27-23(16-9-7-10-17(15-16)31-4-2)20-21(25-26-22(20)24(27)29)18-11-5-6-12-19(18)28/h5-7,9-12,15,23,28H,3-4,8,13-14H2,1-2H3,(H,25,26)/t23-/m0/s1.

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

(4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136833902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).