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

C29H28BrN3O4 — CID 135785584

IUPAC4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2cccc(Br)c2)cc1OC
InChIInChI=1S/C29H28BrN3O4/c1-16-12-17(2)24(21(34)13-16)26-25-27(32-31-26)29(35)33(28(25)19-6-5-7-20(30)15-19)11-10-18-8-9-22(36-3)23(14-18)37-4/h5-9,12-15,28,34H,10-11H2,1-4H3,(H,31,32)
InChIKeyWBUZWMXAWTVLRK-UHFFFAOYSA-N
MW562.46 g/mol
LogP5.97
Rot. Bonds7

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

4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785584) has the molecular formula C29H28BrN3O4 and a molecular weight of 562.46 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135785584
Molecular FormulaC29H28BrN3O4
Molecular Weight562.46 g/mol
Exact Mass561.13
IUPAC Name4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2cccc(Br)c2)cc1OC
InChIInChI=1S/C29H28BrN3O4/c1-16-12-17(2)24(21(34)13-16)26-25-27(32-31-26)29(35)33(28(25)19-6-5-7-20(30)15-19)11-10-18-8-9-22(36-3)23(14-18)37-4/h5-9,12-15,28,34H,10-11H2,1-4H3,(H,31,32)
InChIKeyWBUZWMXAWTVLRK-UHFFFAOYSA-N
XLogP5.97
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
(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]-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856479
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657087
(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833833
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-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2cccc(Br)c2)cc1OC.
What is the InChIKey of 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WBUZWMXAWTVLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O4/c1-16-12-17(2)24(21(34)13-16)26-25-27(32-31-26)29(35)33(28(25)19-6-5-7-20(30)15-19)11-10-18-8-9-22(36-3)23(14-18)37-4/h5-9,12-15,28,34H,10-11H2,1-4H3,(H,31,32).
What are the key properties of 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 562.46 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).