(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one

C26H22N4O3 — CID 90501543

About (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (PubChem CID 90501543) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
• PubChem CID: 90501543
• Molecular Formula: C26H22N4O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.17
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
• SMILES: Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2ccc4c(c2)OCO4)C3)cc1
• InChI: InChI=1S/C26H22N4O3/c1-18-4-8-20(9-5-18)30-26(28-12-2-3-13-28)21-15-29(16-22(21)27-30)25(31)11-7-19-6-10-23-24(14-19)33-17-32-23/h2-14H,15-17H2,1H3/b11-7+
• InChIKey: OHLPQUIKMYYAGX-YRNVUSSQSA-N
• XLogP: 4.26
• TPSA: 61.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (CID 90501543) is (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2ccc4c(c2)OCO4)C3)cc1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

The InChIKey is OHLPQUIKMYYAGX-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-18-4-8-20(9-5-18)30-26(28-12-2-3-13-28)21-15-29(16-22(21)27-30)25(31)11-7-19-6-10-23-24(14-19)33-17-32-23/h2-14H,15-17H2,1H3/b11-7+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 438.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 90501543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).