Ethyl 5-Fluoro-1H-pyrazole-3-carboxylate - CAS 1416371-96-4
Catalog: |
BB065788 |
Product Name: |
Ethyl 5-Fluoro-1H-pyrazole-3-carboxylate |
CAS: |
1416371-96-4 |
Synonyms: |
ethyl 5-fluoro-1H-pyrazole-3-carboxylate; 1H-Pyrazole-3-carboxylic acid, 5-fluoro-, ethyl ester |
IUPAC Name: | ethyl 5-fluoro-1H-pyrazole-3-carboxylate |
Molecular Weight: | 158.13 |
Molecular Formula: | C6H7FN2O2 |
Canonical SMILES: | CCOC(=O)C1=NNC(=C1)F |
InChI: | InChI=1S/C6H7FN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9) |
InChI Key: | FCQJGOMGQMVHEN-UHFFFAOYSA-N |
References: | Cianchetta, G., et al. PCT Int. Appl. (2019), WO 2019035864 A1. |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 154 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.04915563 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.04915563 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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