5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H29N3O3 — CID 43856586

About 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856586) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856586
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1O
• InChI: InChI=1S/C26H29N3O3/c1-3-32-21-15-18(13-14-20(21)30)25-22-23(17-11-9-16(2)10-12-17)27-28-24(22)26(31)29(25)19-7-5-4-6-8-19/h9-15,19,25,30H,3-8H2,1-2H3,(H,27,28)
• InChIKey: FMAFBSWBCDFBQI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856586) is 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1O.

What is the InChIKey of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is FMAFBSWBCDFBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-32-21-15-18(13-14-20(21)30)25-22-23(17-11-9-16(2)10-12-17)27-28-24(22)26(31)29(25)19-7-5-4-6-8-19/h9-15,19,25,30H,3-8H2,1-2H3,(H,27,28).

What are the key properties of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 431.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).