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

C19H17N3O4 — CID 663175

IUPACethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1
InChIInChI=1S/C19H17N3O4/c1-3-25-19(24)12-6-8-13(9-7-12)22-17(14-5-4-10-26-14)15-11(2)20-21-16(15)18(22)23/h4-10,17H,3H2,1-2H3,(H,20,21)
InChIKeyFDJADFCTHMNYGS-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.24
Rot. Bonds4

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

ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 663175) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID663175
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Nameethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1
InChIInChI=1S/C19H17N3O4/c1-3-25-19(24)12-6-8-13(9-7-12)22-17(14-5-4-10-26-14)15-11(2)20-21-16(15)18(22)23/h4-10,17H,3H2,1-2H3,(H,20,21)
InChIKeyFDJADFCTHMNYGS-UHFFFAOYSA-N
XLogP3.24
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 663175) is ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1.
What is the InChIKey of ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is FDJADFCTHMNYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-25-19(24)12-6-8-13(9-7-12)22-17(14-5-4-10-26-14)15-11(2)20-21-16(15)18(22)23/h4-10,17H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 663175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).