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

C29H26ClN3O5 — CID 135670127

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

3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670127) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135670127
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC
• InChI: InChI=1S/C29H26ClN3O5/c1-4-13-38-23-12-7-18(14-24(23)37-3)28-25-26(21-15-19(30)8-11-22(21)34)31-32-27(25)29(35)33(28)16-17-5-9-20(36-2)10-6-17/h4-12,14-15,28,34H,1,13,16H2,2-3H3,(H,31,32)
• InChIKey: XYTRYLXRJFTKGI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670127) is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC.

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

The InChIKey is XYTRYLXRJFTKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-4-13-38-23-12-7-18(14-24(23)37-3)28-25-26(21-15-19(30)8-11-22(21)34)31-32-27(25)29(35)33(28)16-17-5-9-20(36-2)10-6-17/h4-12,14-15,28,34H,1,13,16H2,2-3H3,(H,31,32).

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

3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 532.00 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).