4-Bromo-1-isopropyl-1H-pyrazole-5-carbonitrile - CAS 1512544-30-7
Catalog: |
BB051310 |
Product Name: |
4-Bromo-1-isopropyl-1H-pyrazole-5-carbonitrile |
CAS: |
1512544-30-7 |
Synonyms: |
1H-Pyrazole-5-carbonitrile, 4-bromo-1-(1-methylethyl)-; 4-Bromo-1-(propan-2-yl)-1H-pyrazole-5-carbonitrile |
IUPAC Name: | 4-bromo-2-propan-2-ylpyrazole-3-carbonitrile |
Molecular Weight: | 214.06 |
Molecular Formula: | C7H8BrN3 |
Canonical SMILES: | CC(C)N1C(=C(C=N1)Br)C#N |
InChI: | InChI=1S/C7H8BrN3/c1-5(2)11-7(3-9)6(8)4-10-11/h4-5H,1-2H3 |
InChI Key: | YPNDAAQMPSJWFF-UHFFFAOYSA-N |
Boiling Point: | 307.2±27.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.53±0.1 g/cm3 (Predicted) |
Complexity: | 183 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 212.99016 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 212.99016 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 41.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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