3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H30ClN3O4 — CID 135669817

About 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669817) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669817
• Molecular Formula: C27H30ClN3O4
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.19
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCCCCC)c(OCC)c1
• InChI: InChI=1S/C27H30ClN3O4/c1-4-7-8-14-35-21-12-9-17(15-22(21)34-6-3)26-23-24(19-16-18(28)10-11-20(19)32)29-30-25(23)27(33)31(26)13-5-2/h5,9-12,15-16,26,32H,2,4,6-8,13-14H2,1,3H3,(H,29,30)
• InChIKey: UIQQIKHGUCIMCA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669817) is 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCCCCC)c(OCC)c1.

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

The InChIKey is UIQQIKHGUCIMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-4-7-8-14-35-21-12-9-17(15-22(21)34-6-3)26-23-24(19-16-18(28)10-11-20(19)32)29-30-25(23)27(33)31(26)13-5-2/h5,9-12,15-16,26,32H,2,4,6-8,13-14H2,1,3H3,(H,29,30).

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 496.01 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).