| CAS Number | 1002290-97-2 |
| Catalog Number | AG01BDBX |
| Chemical Name | 1-(2-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(2-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C14H16N2O2/c1-9(2)13-11(14(17)18)8-15-16(13)12-7-5-4-6-10(12)3/h4-9H,1-3H3,(H,17,18) |
| InChI Key | PWPRDDCBAKOHGN-UHFFFAOYSA-N |
| MDL Number | MFCD10452162 |
| Molecular Formula | C14H16N2O2 |
| Molecular Weight | 244.2890 |
| SMILES | CC(C1N(C2=C(C)C=CC=C2)N=CC=1C(O)=O)C |
| Synonyms | 1-(2-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid,
1002290-97-2,
AC1OZIW1,
ZINC6775490,
AKOS005864683,
MCULE-1115839787,
NE36879,
Z1839480672,
1-(2-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid,
CID8080911,
1-(2-methylphenyl)-5-propan-2-yl-pyrazole-4-carboxylic Acid,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.294g/mol |
| Monoisotopic Mass | 244.121g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number