| CAS Number | 90878-36-7 |
| Catalog Number | AG00IGBN(AGN-PC-0VR9FN) |
| Chemical Name | ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate |
| IUPAC Name | ethyl 3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate |
| InChI | InChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3 |
| InChI Key | ZZICNVQVMFXDEA-UHFFFAOYSA-N |
| MDL Number | MFCD09863417 |
| Molecular Formula | C13H13N3O2 |
| Molecular Weight | 243.2612 |
| SMILES | CCOC(C1CC(C#N)N(C2=CC=CC=C2)N=1)=O |
| Synonyms | ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate,
90878-36-7,
EN300-30777,
AC1Q34EN,
CTK6F5003,
MFCD09863417,
AKOS009167149,
MCULE-2648419484,
NE32441,
Z317045460,
1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-CYANO-4,5-DIHYDRO-1-PHENYL-, ETHYLESTER,
|
| Complexity | 390 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.266g/mol |
| Monoisotopic Mass | 243.101g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 65.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number