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

C20H19N3O5 — CID 42651125

IUPACmethyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
SMILESCOCCN1C(=O)c2n[nH]c(-c3ccco3)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H19N3O5/c1-26-11-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-10-28-14)21-22-17(15)19(23)24/h3-8,10,18H,9,11H2,1-2H3,(H,21,22)
InChIKeyHXXLJHIJTRRXGM-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.65
Rot. Bonds6

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

methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate (PubChem CID 42651125) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
PubChem CID42651125
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Namemethyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
SMILESCOCCN1C(=O)c2n[nH]c(-c3ccco3)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H19N3O5/c1-26-11-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-10-28-14)21-22-17(15)19(23)24/h3-8,10,18H,9,11H2,1-2H3,(H,21,22)
InChIKeyHXXLJHIJTRRXGM-UHFFFAOYSA-N
XLogP2.65
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate (CID 42651125) is methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate is COCCN1C(=O)c2n[nH]c(-c3ccco3)c2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
The InChIKey is HXXLJHIJTRRXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-26-11-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-10-28-14)21-22-17(15)19(23)24/h3-8,10,18H,9,11H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate has a molecular weight of 381.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate is sourced from PubChem (CID 42651125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).