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

C24H24ClN3O3 — CID 135586971

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586971) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586971
• Molecular Formula: C24H24ClN3O3
• Molecular Weight: 437.93 g/mol
• Exact Mass: 437.15
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(OCCC)cc1
• InChI: InChI=1S/C24H24ClN3O3/c1-4-10-28-23(15-6-8-16(9-7-15)31-11-5-2)20-21(26-27-22(20)24(28)30)17-13-18(25)14(3)12-19(17)29/h4,6-9,12-13,23,29H,1,5,10-11H2,2-3H3,(H,26,27)
• InChIKey: OLUKPSGTXZXSLP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.93
LogP ≤ 5	5.26
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)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586971) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(OCCC)cc1.

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

The InChIKey is OLUKPSGTXZXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-4-10-28-23(15-6-8-16(9-7-15)31-11-5-2)20-21(26-27-22(20)24(28)30)17-13-18(25)14(3)12-19(17)29/h4,6-9,12-13,23,29H,1,5,10-11H2,2-3H3,(H,26,27).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 437.93 g/mol, XLogP of 5.26, 7 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)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).