3-(Trifluoromethyl)pyrazole-4-carboxylic acid - CAS 543739-84-0
Catalog: |
BB028624 |
Product Name: |
3-(Trifluoromethyl)pyrazole-4-carboxylic acid |
CAS: |
543739-84-0 |
Synonyms: |
5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
IUPAC Name: | 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
Description: | 5-(Trifluoromethyl)-1H-pyrazole-4-carboxylic Acid can be used as heteroaromatic inhibitors of astacin proteinases. |
Molecular Weight: | 180.08 |
Molecular Formula: | C5H3F3N2O2 |
Canonical SMILES: | C1=NNC(=C1C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12) |
InChI Key: | VHKMTORCXXPIFI-UHFFFAOYSA-N |
Boiling Point: | 349.9 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.682 g/cm3 |
LogP: | 1.12670 |
GHS Hazard Statement: | H301 (98.45%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P310, P321, P330, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2021107110-A1 | Benzimidazole compound or salt thereof, agricultural and horticultural insecticidal and acaricidal agent comprising said compound, and method for using said insecticidal and acaricidal agent | 20191128 |
WO-2020012427-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
CA-3106438-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
EP-3820867-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
US-2021292324-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
Complexity: | 194 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.01466183 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.01466183 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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