ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

C21H19N3O4 — CID 662765

IUPACethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H19N3O4/c1-3-28-21(27)14-4-8-15(9-5-14)24-19(13-6-10-16(25)11-7-13)17-12(2)22-23-18(17)20(24)26/h4-11,19,25H,3H2,1-2H3,(H,22,23)
InChIKeyZDNKLGLNKXAZKT-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 662765) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID662765
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H19N3O4/c1-3-28-21(27)14-4-8-15(9-5-14)24-19(13-6-10-16(25)11-7-13)17-12(2)22-23-18(17)20(24)26/h4-11,19,25H,3H2,1-2H3,(H,22,23)
InChIKeyZDNKLGLNKXAZKT-UHFFFAOYSA-N
XLogP3.35
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate with MolForge

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Related Compounds

4-(4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1H,4H,5H,6H-pyrrolo(3,4-c)pyrazol-5-yl)benzoic acid
CID 16020046
Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 662514
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 662815
ethyl 4-(3-methyl-6-oxo-4-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662826
ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate
CID 663175
Ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 663202
4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
Methyl 4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 3436636
ethyl 4-(3-(2-furyl)-4-(4-hydroxyphenyl)-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 16020170
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid
CID 16194379
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045045

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 662765) is ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is ZDNKLGLNKXAZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-28-21(27)14-4-8-15(9-5-14)24-19(13-6-10-16(25)11-7-13)17-12(2)22-23-18(17)20(24)26/h4-11,19,25H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 377.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-hydroxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 662765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).