Ethyl 4-[4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
Basic information
- CAS
418805-02-4- Standard SMILES
CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1- InChIKey
ARGIPZKQJGFSGQ-UHFFFAOYSA-N- Molecular formula
- C17H13N3O7
- Average molar mass
- 371.3 g/mol
- Monoisotopic mass
- 371.07534976
Names & identifiers
- Preferred name
- Ethyl 4-[4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
- IUPAC
- ethyl 4-[4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
- English name
- Pyr 41
- Molecular formula
- C17H13N3O7
- Molecular weight
- 371.3
Names & synonyms
PYR 41ethyl 4-[4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoateC17H13N3O7SCHEMBL3763930HMS3653A09HMS3674C09s7129AKOS0244573644-[4-[(5-Nitro-2-furanyl)methylene]-3,5-dioxo-1-pyrazolidinyl]benzoic acid ethyl esterDA-42473ethyl 4-[4-[(5-nitro-2-furyl)methylene]-3,5-dioxo-pyrazolidin-1-yl]benzoateCS-1129
Show more names
PYR41PYR-41PYR 41, >=98%PYR-41 ，S7129PYR 41 USP/EP/BPPYR-41, 10 mM in DMSOPYR-41, Ubiquitin-activating enzyme (E1) inhibitorEthyl 4-(4-((5-nitrofuran-2-yl)methylene)-3,5-dioxopyrazolidin-1-yl)benzoateethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 664
Physicochemical properties
- Melting point
- 228 · 228 - 235°C
- Density
- 1.486 · 1.486±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 5 mg/ml · Soluble in DMSO at 5mg/ml with warming
- form
- powder
- pka
- 7.43 · 7.43±0.20(Predicted)
- color
- red to brown
- Sensitive
- Light Sensitive
- Stability
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 1 week.
- InChI
- InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)
- InChIKey
- ARGIPZKQJGFSGQ-LCYFTJDESA-N
- SMILES
- C(OCC)(=O)C1=CC=C(N2C(=O)C(=CC3=CC=C([N+]([O-])=O)O3)C(=O)N2)C=C1
- FDA UNII
- 54 RAN9JZ · HT54RAN9JZ
- UNSPSC Code
- 12352200 · 12352200
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- Precautionary statements
- P280-P301+P312+P330-P302+P352
Chemistry & industry
Applications
DescriptionPyr41 (418805-02-4) inhibits ubiquitin activating enzyme E1 (>60% inhibition at 10 μM) with little or no activity against E2 or E3. Cell permeable
UsesPYR 41 is an irreversible and cell-permeable UBE1 inhibitor.
Additional notes
DefinitionChEBI: PYR-41 is an ethyl ester resulting from the formal condensation of the carboxy group of 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoic acid with ethanol. It is an irreversible and cell-permeable inhibitor of ubiquitin-activating enzyme E1. It has a role as an EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor and an antineoplastic agent. It is an ethyl ester, a member of furans, a C-nitro compound, a member of pyrazolidines and a benzoate ester.
Related reactions
0 records
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Compound notes
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