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1-[(3Α,5Β)-3-Hydroxy-3-Methyl-20-Oxo-19-Norpregnan-21-Yl]-1H-Pyrazole-4-Carbonitrile
CAS: 1632051-40-1 | C25H35N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1632051-40-1
Molecular Formula:
C25H35N3O2
Molecular Mass:
409.57 g/mol
Names and Synonyms:
1-[(3Α,5Β)-3-Hydroxy-3-Methyl-20-Oxo-19-Norpregnan-21-Yl]-1H-Pyrazole-4-Carbonitrile
1H-Pyrazole-4-carbonitrile, 1-[(3α,5β)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-
1-[(3α,5β)-3-Hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile
SAGE 217
Zuranolone
SGE 797
S-812217
Identifiers:
SMILES:
C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChI:
InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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 | 409.57 g/mol | CAS Common Chemistry |
| 409.57400000000024 g/mol | RDKit | |
| 409.2729273600001 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=NN(C1)CC(=O)C2CCC3C4CCC5CC(O)(C)CCC5C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HARRKNSQXBRBGZ-GVKWWOCJSA-N | CAS Common Chemistry |
| Name | 1-[(3α,5β)-3-Hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.91 Ų | RDKit |
| LogP | 4.3436800000000035 | RDKit |
| Molar Refractivity | 113.17280000000008 | RDKit |
