(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H23N3O4 — CID 136903039

IUPAC(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1
InChIInChI=1S/C22H23N3O4/c1-3-29-15-7-5-14(6-8-15)21-18-19(16-12-13(2)4-9-17(16)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)/t21-/m1/s1
InChIKeyIIAYGFRIRUOCMX-OAQYLSRUSA-N
MW393.44 g/mol
LogP3.03
Rot. Bonds6

About (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136903039) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136903039
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1
InChIInChI=1S/C22H23N3O4/c1-3-29-15-7-5-14(6-8-15)21-18-19(16-12-13(2)4-9-17(16)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)/t21-/m1/s1
InChIKeyIIAYGFRIRUOCMX-OAQYLSRUSA-N
XLogP3.03
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950892
(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903060
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903088
4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135922355
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669462
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950905
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902823
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888293
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4970102
4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555229
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903095
3-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136903039) is (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is IIAYGFRIRUOCMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-29-15-7-5-14(6-8-15)21-18-19(16-12-13(2)4-9-17(16)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)/t21-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 393.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136903039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).