Methyl 1-(2-methylbenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate - CAS 1946828-39-2
Catalog: |
BB051517 |
Product Name: |
Methyl 1-(2-methylbenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate |
CAS: |
1946828-39-2 |
Synonyms: |
1H-Pyrazole-3-carboxylic acid, 1-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-, methyl ester |
IUPAC Name: | methyl 1-[(2-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate |
Molecular Weight: | 298.26 |
Molecular Formula: | C14H13F3N2O2 |
Canonical SMILES: | CC1=CC=CC=C1CN2C(=CC(=N2)C(=O)OC)C(F)(F)F |
InChI: | InChI=1S/C14H13F3N2O2/c1-9-5-3-4-6-10(9)8-19-12(14(15,16)17)7-11(18-19)13(20)21-2/h3-7H,8H2,1-2H3 |
InChI Key: | ZLVQDWLQNCZFTC-UHFFFAOYSA-N |
Boiling Point: | 391.0±42.0°C at 760 mmHg |
Density: | 1.3±0.1 g/cm3 |
Complexity: | 376 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 298.09291215 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 298.09291215 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 44.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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