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

C22H23N3O4 — CID 4860231

IUPAC3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)
InChIKeyMJGQPEKACMITLZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.37
Rot. Bonds7

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

3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4860231) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4860231
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)
InChIKeyMJGQPEKACMITLZ-UHFFFAOYSA-N
XLogP3.37
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 662514
ethyl 4-(4-(4-hydroxyphenyl)-3-methyl-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662765
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 662815
4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872467
(2,4-Dihydrochromeno[4,3-c]pyrazol-3-yl)(pyrrolidin-1-yl)methanone
CID 16654607
3-(2-Hydroxyethyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044953
Ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 58365762
3-(4-ethoxyphenyl)-4,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 4205979
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 665962

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4860231) is 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OC)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MJGQPEKACMITLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 393.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4860231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).