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

C21H21N3O4 — CID 42649301

IUPAC4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2C1c1ccc(O)cc1
InChIInChI=1S/C21H21N3O4/c1-27-11-10-24-20(13-6-8-15(25)9-7-13)17-18(22-23-19(17)21(24)26)14-4-3-5-16(12-14)28-2/h3-9,12,20,25H,10-11H2,1-2H3,(H,22,23)
InChIKeySWJFNRYSRXQIGQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.98
Rot. Bonds6

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

4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 42649301) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID42649301
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2C1c1ccc(O)cc1
InChIInChI=1S/C21H21N3O4/c1-27-11-10-24-20(13-6-8-15(25)9-7-13)17-18(22-23-19(17)21(24)26)14-4-3-5-16(12-14)28-2/h3-9,12,20,25H,10-11H2,1-2H3,(H,22,23)
InChIKeySWJFNRYSRXQIGQ-UHFFFAOYSA-N
XLogP2.98
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(3-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 42535538
(4S)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-pyridin-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 42536706
3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859794
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51426463
4-(4-chlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858801
3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657157
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135585955
(4R)-5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 42536782
(4R)-3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51426467
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
(4S)-3-(2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784041
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 42649301) is 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2C1c1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SWJFNRYSRXQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-11-10-24-20(13-6-8-15(25)9-7-13)17-18(22-23-19(17)21(24)26)14-4-3-5-16(12-14)28-2/h3-9,12,20,25H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 379.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 42649301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).