| CAS Number | 97393-57-2 |
| Catalog Number | AG019V3U |
| Chemical Name | 1-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid |
| IUPAC Name | 1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C15H16N2O2/c18-15(19)14-12-9-5-2-6-10-13(12)17(16-14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19) |
| InChI Key | DEUNZFGSRSSRLE-UHFFFAOYSA-N |
| MDL Number | MFCD09049895 |
| Molecular Formula | C15H16N2O2 |
| Molecular Weight | 256.2997 |
| SMILES | OC(C1C2=C(CCCCC2)N(C2=CC=CC=C2)N=1)=O |
| Synonyms | 1-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid,
97393-57-2,
AC1Q746U,
CTK7J1107,
ZINC22147405,
AKOS000133664,
MCULE-1520219520,
NE44354,
EN300-43653,
|
| Complexity | 328 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.305g/mol |
| Monoisotopic Mass | 256.121g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
Lot Number