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

C31H33N3O5 — CID 135786211

IUPAC4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCOC)ccc1OCc1ccccc1
InChIInChI=1S/C31H33N3O5/c1-5-38-25-17-22(11-12-24(25)39-18-21-9-7-6-8-10-21)30-27-28(26-20(3)15-19(2)16-23(26)35)32-33-29(27)31(36)34(30)13-14-37-4/h6-12,15-17,30,35H,5,13-14,18H2,1-4H3,(H,32,33)
InChIKeyVFWBRDZQYFXNSU-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.57
Rot. Bonds10

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

4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786211) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135786211
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCOC)ccc1OCc1ccccc1
InChIInChI=1S/C31H33N3O5/c1-5-38-25-17-22(11-12-24(25)39-18-21-9-7-6-8-10-21)30-27-28(26-20(3)15-19(2)16-23(26)35)32-33-29(27)31(36)34(30)13-14-37-4/h6-12,15-17,30,35H,5,13-14,18H2,1-4H3,(H,32,33)
InChIKeyVFWBRDZQYFXNSU-UHFFFAOYSA-N
XLogP5.57
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786230
5-benzyl-4-(4-ethoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785682
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
(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950927
4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785710
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786161
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786239
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786179
(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810814
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785874
4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786278
5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586318

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-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-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786211) is 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCOC)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VFWBRDZQYFXNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-5-38-25-17-22(11-12-24(25)39-18-21-9-7-6-8-10-21)30-27-28(26-20(3)15-19(2)16-23(26)35)32-33-29(27)31(36)34(30)13-14-37-4/h6-12,15-17,30,35H,5,13-14,18H2,1-4H3,(H,32,33).
What are the key properties of 4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 527.62 g/mol, XLogP of 5.57, 10 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-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).