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

C21H19Cl2N3O3 — CID 136767316

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

(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767316) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136767316
• Molecular Formula: C21H19Cl2N3O3
• Molecular Weight: 432.31 g/mol
• Exact Mass: 431.08
• IUPAC Name: (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H19Cl2N3O3/c1-29-10-4-9-26-20(12-7-8-14(22)15(23)11-12)17-18(24-25-19(17)21(26)28)13-5-2-3-6-16(13)27/h2-3,5-8,11,20,27H,4,9-10H2,1H3,(H,24,25)/t20-/m1/s1
• InChIKey: PPTVLHFOOINDAT-HXUWFJFHSA-N
• XLogP: 4.67
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.31
LogP ≤ 5	4.67
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 (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767316) is (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is PPTVLHFOOINDAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-29-10-4-9-26-20(12-7-8-14(22)15(23)11-12)17-18(24-25-19(17)21(26)28)13-5-2-3-6-16(13)27/h2-3,5-8,11,20,27H,4,9-10H2,1H3,(H,24,25)/t20-/m1/s1.

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

(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 432.31 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).