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Molecule
Anastrozole
CAS: 120511-73-1 · C17H19N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120511-73-1
- Molecular Formula
- C17H19N5
- Molecular Mass
- 293.37 g/mol
Identifiers
CAS Registry Number
120511-73-1
SMILES
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChI Key
YBBLVLTVTVSKRW-UHFFFAOYSA-N
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
Names and Synonyms
- Anastrozole Synonym
- 1,3-Benzenediacetonitrile, α1,α1,α3,α3-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- Synonym
- 1,3-Benzenediacetonitrile, α,α,α′,α′-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- Synonym
- α1,α1,α3,α3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile Synonym
- Anastrozole Synonym
- ZD 1033 Synonym
- Arimidex Synonym
- ICI-D 1033 Synonym
- Anastrol Synonym
- 2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile Synonym
- 2,2′-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropionitrile) Synonym
- Anastrazole Synonym
- 2-[3-(2-Cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile Synonym
- 2-[3-(1-Cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.37 g/mol | CAS Common Chemistry |
| 293.374 g/mol | RDKit | |
| 294.382 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.28999999999999 Ų | RDKit |
| 78.29 Ų | RDKit | |
| LogP | 2.9287600000000014 | RDKit |
| 2.9288 | RDKit | |
| Molar Refractivity | 82.84400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 293.16404560800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 293.37 g/mol. Edit any field — others recompute live.
