3,5-Diacetylpyrazole - CAS 98276-70-1
Catalog: |
BB068312 |
Product Name: |
3,5-Diacetylpyrazole |
CAS: |
98276-70-1 |
Synonyms: |
1,1'-(1H-pyrazole-2,5-diyl)bisethanone; 3,5-Diacetyl-1H-pyrazole |
IUPAC Name: | 1-(3-acetyl-1H-pyrazol-5-yl)ethanone |
Description: | 3,5-bifunctional pyrazole building block used in the preparation of various phamaceutical compounds. |
Molecular Weight: | 152.15 |
Molecular Formula: | C7H8N2O2 |
Canonical SMILES: | CC(=O)C1=CC(=NN1)C(=O)C |
InChI: | InChI=1S/C7H8N2O2/c1-4(10)6-3-7(5(2)11)9-8-6/h3H,1-2H3,(H,8,9) |
InChI Key: | ZMKSXYXCIYYSPZ-UHFFFAOYSA-N |
Complexity: | 191 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 152.058577502 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 152.058577502 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 62.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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