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

C24H18N4O6 — CID 12005176

IUPACethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H18N4O6/c1-2-33-24(30)14-8-10-16(11-9-14)27-22(15-5-3-6-17(13-15)28(31)32)19-20(18-7-4-12-34-18)25-26-21(19)23(27)29/h3-13,22H,2H2,1H3,(H,25,26)
InChIKeySNKFEHHUNLAZGK-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.50
Rot. Bonds6

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

ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 12005176) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID12005176
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Nameethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H18N4O6/c1-2-33-24(30)14-8-10-16(11-9-14)27-22(15-5-3-6-17(13-15)28(31)32)19-20(18-7-4-12-34-18)25-26-21(19)23(27)29/h3-13,22H,2H2,1H3,(H,25,26)
InChIKeySNKFEHHUNLAZGK-UHFFFAOYSA-N
XLogP4.50
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 12005176) is ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is SNKFEHHUNLAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-2-33-24(30)14-8-10-16(11-9-14)27-22(15-5-3-6-17(13-15)28(31)32)19-20(18-7-4-12-34-18)25-26-21(19)23(27)29/h3-13,22H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 458.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(furan-2-yl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 12005176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).