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Pyr-41
CAS: 418805-02-4 | C17H13N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
418805-02-4
Molecular Formula:
C17H13N3O7
Molecular Mass:
371.31 g/mol
Names and Synonyms:
Pyr-41
Benzoic acid, 4-[4-[(5-nitro-2-furanyl)methylene]-3,5-dioxo-1-pyrazolidinyl]-, ethyl ester
PYR 41
Identifiers:
SMILES:
CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.31 g/mol | CAS Common Chemistry |
| 371.3050000000001 g/mol | RDKit | |
| 371.0753497559999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PYR-41 | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)N2NC(=O)C(=CC=3OC(=CC3)N(=O)=O)C2=O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=ARGIPZKQJGFSGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | PYR 41 | CAS Common Chemistry |
| PYR-41 | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.99 Ų | RDKit |
| LogP | 1.8258999999999999 | RDKit |
| Molar Refractivity | 91.3666 | RDKit |
