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

C23H23Cl2N3O3 — CID 135555218

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

4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555218) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135555218
• Molecular Formula: C23H23Cl2N3O3
• Molecular Weight: 460.36 g/mol
• Exact Mass: 459.11
• IUPAC Name: 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H23Cl2N3O3/c1-13(2)31-11-5-10-28-22(14-8-9-16(24)17(25)12-14)19-20(26-27-21(19)23(28)30)15-6-3-4-7-18(15)29/h3-4,6-9,12-13,22,29H,5,10-11H2,1-2H3,(H,26,27)
• InChIKey: LPHIKWZZCPMSOJ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.36
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555218) is 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is LPHIKWZZCPMSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-13(2)31-11-5-10-28-22(14-8-9-16(24)17(25)12-14)19-20(26-27-21(19)23(28)30)15-6-3-4-7-18(15)29/h3-4,6-9,12-13,22,29H,5,10-11H2,1-2H3,(H,26,27).

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

4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 460.36 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).