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Anastrozole
CAS: 120511-73-1 | C17H19N5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
120511-73-1
Molecular Formula:
C17H19N5
Molecular Mass:
293.37 g/mol
Names and Synonyms:
Anastrozole
1,3-Benzenediacetonitrile, α1,α1,α3,α3-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-
1,3-Benzenediacetonitrile, α,α,α′,α′-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-
α1,α1,α3,α3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile
Anastrozole
ZD 1033
Arimidex
ICI-D 1033
Anastrol
2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile
2,2′-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropionitrile)
Anastrazole
2-[3-(2-Cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
2-[3-(1-Cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile
Identifiers:
SMILES:
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChI:
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
Key Properties
Melting Point
81-82 °C
CAS Common Chemistry
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 | 293.37 g/mol | CAS Common Chemistry |
| 293.374 g/mol | RDKit | |
| 293.16404560800004 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)CN2N=CN=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C | CAS Common Chemistry |
| Name | Anastrozole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.28999999999999 Ų | RDKit |
| LogP | 2.9287600000000014 | RDKit |
| Molar Refractivity | 82.84400000000004 | RDKit |
