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

C23H24ClN3O3 — CID 136767357

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

(4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767357) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136767357
• Molecular Formula: C23H24ClN3O3
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.15
• IUPAC Name: (4S)-4-(4-chlorophenyl)-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)c2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H24ClN3O3/c1-14(2)30-13-5-12-27-22(15-8-10-16(24)11-9-15)19-20(25-26-21(19)23(27)29)17-6-3-4-7-18(17)28/h3-4,6-11,14,22,28H,5,12-13H2,1-2H3,(H,25,26)/t22-/m0/s1
• InChIKey: OQEJKVPYEWTCCO-QFIPXVFZSA-N
• XLogP: 4.80
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	4.80
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 (4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767357) is (4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-4-(4-chlorophenyl)-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)c2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is OQEJKVPYEWTCCO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14(2)30-13-5-12-27-22(15-8-10-16(24)11-9-15)19-20(25-26-21(19)23(27)29)17-6-3-4-7-18(17)28/h3-4,6-11,14,22,28H,5,12-13H2,1-2H3,(H,25,26)/t22-/m0/s1.

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

(4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.92 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).