4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C33H35N3O5 — CID 135786226

IUPAC4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CC2CCCO2)ccc1OCc1ccccc1
InChIInChI=1S/C33H35N3O5/c1-4-39-27-17-23(12-13-26(27)41-19-22-9-6-5-7-10-22)32-29-30(28-21(3)15-20(2)16-25(28)37)34-35-31(29)33(38)36(32)18-24-11-8-14-40-24/h5-7,9-10,12-13,15-17,24,32,37H,4,8,11,14,18-19H2,1-3H3,(H,34,35)
InChIKeyILIWFLMYMFJHRS-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.10
Rot. Bonds9

About 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786226) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135786226
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CC2CCCO2)ccc1OCc1ccccc1
InChIInChI=1S/C33H35N3O5/c1-4-39-27-17-23(12-13-26(27)41-19-22-9-6-5-7-10-22)32-29-30(28-21(3)15-20(2)16-25(28)37)34-35-31(29)33(38)36(32)18-24-11-8-14-40-24/h5-7,9-10,12-13,15-17,24,32,37H,4,8,11,14,18-19H2,1-3H3,(H,34,35)
InChIKeyILIWFLMYMFJHRS-UHFFFAOYSA-N
XLogP6.10
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786211
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785604
5-benzyl-4-(4-ethoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785682
3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786050
(4R)-4-(2-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950928
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786161
(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767186
5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586318
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786179
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767194
4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855917

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786226) is 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CC2CCCO2)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ILIWFLMYMFJHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-4-39-27-17-23(12-13-26(27)41-19-22-9-6-5-7-10-22)32-29-30(28-21(3)15-20(2)16-25(28)37)34-35-31(29)33(38)36(32)18-24-11-8-14-40-24/h5-7,9-10,12-13,15-17,24,32,37H,4,8,11,14,18-19H2,1-3H3,(H,34,35).
What are the key properties of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 553.66 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).