| CAS Number | 1171543-02-4 |
| Catalog Number | AG019MRU |
| Chemical Name | ethyl 1-(3-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate |
| IUPAC Name | ethyl 1-(3-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| InChI | InChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-4-8(17)6-9/h3-7H,2,17H2,1H3 |
| InChI Key | CKNRNNQEXGLRRM-UHFFFAOYSA-N |
| MDL Number | MFCD11099491 |
| Molecular Formula | C13H12F3N3O2 |
| Molecular Weight | 299.2485 |
| SMILES | CCOC(C1=C(C(F)(F)F)N(C2=CC(N)=CC=C2)N=C1)=O |
| Synonyms | ethyl 1-(3-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate,
1171543-02-4,
AC1Q330C,
CTK6F7229,
ZINC32627181,
AKOS034259799,
MCULE-3564009306,
NE32726,
EN300-37089,
Z381357684,
|
| Complexity | 378 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.253g/mol |
| Monoisotopic Mass | 299.088g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 70.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number