1-(4-Methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid - CAS 1946817-74-8
Catalog: |
BB051080 |
Product Name: |
1-(4-Methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
CAS: |
1946817-74-8 |
Synonyms: |
1H-Pyrazole-4-carboxylic acid, 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)- |
IUPAC Name: | 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
Molecular Weight: | 284.23 |
Molecular Formula: | C13H11F3N2O2 |
Canonical SMILES: | CC1=CC=C(C=C1)CN2C=C(C(=N2)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)6-18-7-10(12(19)20)11(17-18)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20) |
InChI Key: | BMSYHUBUIPBYKZ-UHFFFAOYSA-N |
Boiling Point: | 424.3±45.0°C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 354 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 284.07726208 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.07726208 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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