| CAS Number | 97438-03-4 |
| Catalog Number | AG019VY7 |
| Chemical Name | 1-(4-chlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid |
| IUPAC Name | 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C15H15ClN2O2/c16-10-6-8-11(9-7-10)18-13-5-3-1-2-4-12(13)14(17-18)15(19)20/h6-9H,1-5H2,(H,19,20) |
| InChI Key | QJXQZYAWDBLXFU-UHFFFAOYSA-N |
| MDL Number | MFCD09050209 |
| Molecular Formula | C15H15ClN2O2 |
| Molecular Weight | 290.7448 |
| SMILES | OC(C1C2=C(CCCCC2)N(C2=CC=C(Cl)C=C2)N=1)=O |
| Synonyms | 1-(4-chlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid,
97438-03-4,
AC1Q746S,
CTK6H0498,
ZINC22148513,
AKOS000133560,
MCULE-8292297680,
NE19305,
EN300-49834,
|
| Complexity | 358 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.747g/mol |
| Monoisotopic Mass | 290.082g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number