4-[[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid hydrochloride - CAS 1431966-70-9
Catalog: |
BB053252 |
Product Name: |
4-[[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid hydrochloride |
CAS: |
1431966-70-9 |
Synonyms: |
4-{[4-Amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoicacidhydrochloride |
IUPAC Name: | 4-[[4-amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid;hydrochloride |
Molecular Weight: | 321.68 |
Molecular Formula: | C12H11ClF3N3O2 |
Canonical SMILES: | C1=CC(=CC=C1CN2C=C(C(=N2)C(F)(F)F)N)C(=O)O.Cl |
InChI: | InChI=1S/C12H10F3N3O2.ClH/c13-12(14,15)10-9(16)6-18(17-10)5-7-1-3-8(4-2-7)11(19)20;/h1-4,6H,5,16H2,(H,19,20);1H |
InChI Key: | KZNLTSQVPSQWDM-UHFFFAOYSA-N |
Complexity: | 356 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 321.0491888 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 321.0491888 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 81.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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