Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate - CAS 175137-35-6
Catalog: |
BB013083 |
Product Name: |
Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate |
CAS: |
175137-35-6 |
Synonyms: |
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
IUPAC Name: | ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
Description: | Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CAS# 175137-35-6) is a useful research chemical. |
Molecular Weight: | 329.23 |
Molecular Formula: | C13H10F3N3O4 |
Canonical SMILES: | CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3 |
InChI Key: | QNUASRIZVSLLGS-UHFFFAOYSA-N |
Boiling Point: | 421.8 °C at 760 mmHg |
Melting Point: | 107-109 °C |
Purity: | 95 % |
Density: | 1.64 g/cm3 |
Appearance: | White to tan solid |
MDL: | MFCD00173868 |
LogP: | 3.49920 |
GHS Hazard Statement: | H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3468964-A1 | Modulators of soce, compositions, and uses thereof | 20160608 |
US-10519138-B2 | Modulators of SOCE, compositions, and uses thereof | 20160608 |
US-2019300509-A1 | Modulators of soce, compositions, and uses thereof | 20160608 |
WO-2017212414-A1 | Modulators of soce, compositions, and uses thereof | 20160608 |
EP-3468964-B1 | Modulators of soce, compositions, and uses thereof | 20160608 |
Complexity: | 447 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 329.06234029 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 329.06234029 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 89.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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