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

C28H27N3O5 — CID 666157

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27N3O5/c1-34-19-11-9-18(10-12-19)27-24-25(20-6-4-5-7-21(20)32)29-30-26(24)28(33)31(27)15-14-17-8-13-22(35-2)23(16-17)36-3/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30)
InChIKeyVAGMOVAMBTYREN-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.60
Rot. Bonds8

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

5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666157) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID666157
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27N3O5/c1-34-19-11-9-18(10-12-19)27-24-25(20-6-4-5-7-21(20)32)29-30-26(24)28(33)31(27)15-14-17-8-13-22(35-2)23(16-17)36-3/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30)
InChIKeyVAGMOVAMBTYREN-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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Related Compounds

5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 662815
ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate
CID 663202
4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872467
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid
CID 16194379
3-(4-ethoxyphenyl)-4,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 4205979
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 665962
(3Z)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-phenyl-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 665984
5-(2-hydroxyphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 666046
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666598
3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666602

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666157) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VAGMOVAMBTYREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-34-19-11-9-18(10-12-19)27-24-25(20-6-4-5-7-21(20)32)29-30-26(24)28(33)31(27)15-14-17-8-13-22(35-2)23(16-17)36-3/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-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 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).