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

C28H27N3O5 — CID 4885650

IUPAC4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27N3O5/c1-34-19-11-8-17(9-12-19)14-15-31-27(18-10-13-22(35-2)23(16-18)36-3)24-25(29-30-26(24)28(31)33)20-6-4-5-7-21(20)32/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30)
InChIKeyKKLLPLUALCYGNH-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.60
Rot. Bonds8

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

4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4885650) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4885650
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27N3O5/c1-34-19-11-8-17(9-12-19)14-15-31-27(18-10-13-22(35-2)23(16-18)36-3)24-25(29-30-26(24)28(31)33)20-6-4-5-7-21(20)32/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30)
InChIKeyKKLLPLUALCYGNH-UHFFFAOYSA-N
XLogP4.60
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4885650) is 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KKLLPLUALCYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-34-19-11-8-17(9-12-19)14-15-31-27(18-10-13-22(35-2)23(16-18)36-3)24-25(29-30-26(24)28(31)33)20-6-4-5-7-21(20)32/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 485.54 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4885650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).