5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H21N3O4 — CID 135657010

About 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657010) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135657010
• Molecular Formula: C28H21N3O4
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.15
• IUPAC Name: 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ccco1
• InChI: InChI=1S/C28H21N3O4/c32-23-14-5-4-13-22(23)25-24-26(30-29-25)28(33)31(17-21-12-7-15-34-21)27(24)18-8-6-11-20(16-18)35-19-9-2-1-3-10-19/h1-16,27,32H,17H2,(H,29,30)
• InChIKey: YLWHTIOPGRTVGD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657010) is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ccco1.

What is the InChIKey of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is YLWHTIOPGRTVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c32-23-14-5-4-13-22(23)25-24-26(30-29-25)28(33)31(17-21-12-7-15-34-21)27(24)18-8-6-11-20(16-18)35-19-9-2-1-3-10-19/h1-16,27,32H,17H2,(H,29,30).

What are the key properties of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 463.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).