5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H22ClN3O3 — CID 135675324

About 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675324) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135675324
• Molecular Formula: C27H22ClN3O3
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.13
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C27H22ClN3O3/c1-2-14-34-20-7-5-6-18(15-20)26-23-24(21-8-3-4-9-22(21)32)29-30-25(23)27(33)31(26)16-17-10-12-19(28)13-11-17/h2-13,15,26,32H,1,14,16H2,(H,29,30)
• InChIKey: AJMUZZMISLZNBL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675324) is 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1.

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

The InChIKey is AJMUZZMISLZNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-2-14-34-20-7-5-6-18(15-20)26-23-24(21-8-3-4-9-22(21)32)29-30-25(23)27(33)31(26)16-17-10-12-19(28)13-11-17/h2-13,15,26,32H,1,14,16H2,(H,29,30).

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

5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 471.94 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).