3-(Trifluoromethyl)pyrazole-5-carboxylic Acid - CAS 129768-28-1
Catalog: |
BB007017 |
Product Name: |
3-(Trifluoromethyl)pyrazole-5-carboxylic Acid |
CAS: |
129768-28-1 |
Synonyms: |
5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid; 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid |
IUPAC Name: | 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid |
Description: | 3-(Trifluoromethyl)pyrazole-5-carboxylic Acid (CAS# 129768-28-1) is a useful research chemical. |
Molecular Weight: | 180.08 |
Molecular Formula: | C5H3F3N2O2 |
Canonical SMILES: | C1=C(NN=C1C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12) |
InChI Key: | CIVNBJPTGRMGRS-UHFFFAOYSA-N |
Boiling Point: | 354.2 °C at 760 mmHg |
Density: | 1.682 g/cm3 |
Storage: | Inert atmosphere, 2-8 °C |
MDL: | MFCD03094951 |
LogP: | 1.12670 |
GHS Hazard Statement: | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2016235727-A1 | Novel pyrrolidine derived beta 3 adrenergic receptor agonists | 20131003 |
WO-2015050798-A1 | Novel pyrrolidine derived beta 3 adrenergic receptor agonists | 20131003 |
US-2015344436-A1 | Pkm2 modulators and methods for their use | 20121016 |
WO-2014062838-A2 | Pkm2 modulators and methods for their use | 20121016 |
US-2014113898-A1 | Bisarylsulfone and dialkylarylsulfone compounds as calcium channel blockers | 20101108 |
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: | 1 |
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