3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H25N3O4 — CID 4860002

IUPAC3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H25N3O4/c1-33-19-12-10-17(11-13-19)14-15-30-26(18-6-5-7-20(16-18)34-2)23-24(28-29-25(23)27(30)32)21-8-3-4-9-22(21)31/h3-13,16,26,31H,14-15H2,1-2H3,(H,28,29)
InChIKeyQTQQFNCGFJMQGI-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.59
Rot. Bonds7

About 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4860002) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4860002
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H25N3O4/c1-33-19-12-10-17(11-13-19)14-15-30-26(18-6-5-7-20(16-18)34-2)23-24(28-29-25(23)27(30)32)21-8-3-4-9-22(21)31/h3-13,16,26,31H,14-15H2,1-2H3,(H,28,29)
InChIKeyQTQQFNCGFJMQGI-UHFFFAOYSA-N
XLogP4.59
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4860002) is 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(OC)c2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QTQQFNCGFJMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-33-19-12-10-17(11-13-19)14-15-30-26(18-6-5-7-20(16-18)34-2)23-24(28-29-25(23)27(30)32)21-8-3-4-9-22(21)31/h3-13,16,26,31H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 455.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4860002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).