| CAS Number | 1152880-98-2 |
| Catalog Number | AG01BE02 |
| Chemical Name | 1-(4-methylphenyl)-5-propyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C14H16N2O2/c1-3-4-13-12(14(17)18)9-15-16(13)11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H,17,18) |
| InChI Key | BQRQCGYUNCCUQO-UHFFFAOYSA-N |
| MDL Number | MFCD11531438 |
| Molecular Formula | C14H16N2O2 |
| Molecular Weight | 244.2890 |
| SMILES | CCCC1N(C2=CC=C(C)C=C2)N=CC=1C(O)=O |
| Synonyms | 1-(4-methylphenyl)-5-propyl-1H-pyrazole-4-carboxylic acid,
1152880-98-2,
ZINC20082225,
AKOS009185970,
MCULE-9543227883,
NE44606,
Z1863617824,
|
| Complexity | 288 |
| 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 | 4 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number