3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H20ClN3O3 — CID 135586970

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586970) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586970
• Molecular Formula: C22H20ClN3O3
• Molecular Weight: 409.87 g/mol
• Exact Mass: 409.12
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1cccc(OC)c1
• InChI: InChI=1S/C22H20ClN3O3/c1-4-8-26-21(13-6-5-7-14(10-13)29-3)18-19(24-25-20(18)22(26)28)15-11-16(23)12(2)9-17(15)27/h4-7,9-11,21,27H,1,8H2,2-3H3,(H,24,25)
• InChIKey: JVCZNGANXJKFFF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.87
LogP ≤ 5	4.48
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 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586970) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1cccc(OC)c1.

What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is JVCZNGANXJKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-4-8-26-21(13-6-5-7-14(10-13)29-3)18-19(24-25-20(18)22(26)28)15-11-16(23)12(2)9-17(15)27/h4-7,9-11,21,27H,1,8H2,2-3H3,(H,24,25).

What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 409.87 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).