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

C28H27N3O4 — CID 135786029

IUPAC3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2cccc(O)c2)cc1
InChIInChI=1S/C28H27N3O4/c1-16-13-17(2)23(22(33)14-16)25-24-26(30-29-25)28(34)31(27(24)19-5-4-6-20(32)15-19)12-11-18-7-9-21(35-3)10-8-18/h4-10,13-15,27,32-33H,11-12H2,1-3H3,(H,29,30)
InChIKeyIXEVDKJUXVACFN-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.90
Rot. Bonds6

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

3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786029) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135786029
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2cccc(O)c2)cc1
InChIInChI=1S/C28H27N3O4/c1-16-13-17(2)23(22(33)14-16)25-24-26(30-29-25)28(34)31(27(24)19-5-4-6-20(32)15-19)12-11-18-7-9-21(35-3)10-8-18/h4-10,13-15,27,32-33H,11-12H2,1-3H3,(H,29,30)
InChIKeyIXEVDKJUXVACFN-UHFFFAOYSA-N
XLogP4.90
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833833
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
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
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785978
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657070
(4R)-4-(4-ethylphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2032971
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
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
(4R)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2027079
4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786078
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
4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785710

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4c(C)cc(C)cc4O)c3C2c2cccc(O)c2)cc1.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is IXEVDKJUXVACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-16-13-17(2)23(22(33)14-16)25-24-26(30-29-25)28(34)31(27(24)19-5-4-6-20(32)15-19)12-11-18-7-9-21(35-3)10-8-18/h4-10,13-15,27,32-33H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 469.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).