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

C24H18FN3O4 — CID 5301551

IUPACethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H18FN3O4/c1-2-31-24(30)15-7-11-17(12-8-15)28-22(14-5-9-16(25)10-6-14)19-20(18-4-3-13-32-18)26-27-21(19)23(28)29/h3-13,22H,2H2,1H3,(H,26,27)
InChIKeyVGHIMCGNYSTFGE-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.74
Rot. Bonds5

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

ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 5301551) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID5301551
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Nameethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H18FN3O4/c1-2-31-24(30)15-7-11-17(12-8-15)28-22(14-5-9-16(25)10-6-14)19-20(18-4-3-13-32-18)26-27-21(19)23(28)29/h3-13,22H,2H2,1H3,(H,26,27)
InChIKeyVGHIMCGNYSTFGE-UHFFFAOYSA-N
XLogP4.74
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 5301551) is ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3C2c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is VGHIMCGNYSTFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-2-31-24(30)15-7-11-17(12-8-15)28-22(14-5-9-16(25)10-6-14)19-20(18-4-3-13-32-18)26-27-21(19)23(28)29/h3-13,22H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 431.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)-3-(furan-2-yl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 5301551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).