5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H31N3O4S — CID 135786365

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C30H31N3O4S/c1-17-14-18(2)25(22(34)15-17)27-26-28(32-31-27)30(35)33(29(26)20-7-9-21(38-5)10-8-20)13-12-19-6-11-23(36-3)24(16-19)37-4/h6-11,14-16,29,34H,12-13H2,1-5H3,(H,31,32)
InChIKeyRLWPRMCGZWQHET-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.93
Rot. Bonds8

About 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786365) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135786365
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C30H31N3O4S/c1-17-14-18(2)25(22(34)15-17)27-26-28(32-31-27)30(35)33(29(26)20-7-9-21(38-5)10-8-20)13-12-19-6-11-23(36-3)24(16-19)37-4/h6-11,14-16,29,34H,12-13H2,1-5H3,(H,31,32)
InChIKeyRLWPRMCGZWQHET-UHFFFAOYSA-N
XLogP5.93
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785584
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786348
(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
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859941
3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786029
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856479
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-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785588
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786365) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2ccc(SC)cc2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RLWPRMCGZWQHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-17-14-18(2)25(22(34)15-17)27-26-28(32-31-27)30(35)33(29(26)20-7-9-21(38-5)10-8-20)13-12-19-6-11-23(36-3)24(16-19)37-4/h6-11,14-16,29,34H,12-13H2,1-5H3,(H,31,32).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 529.66 g/mol, XLogP of 5.93, 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-hydroxy-4,6-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).