| CAS Number | 877675-70-2 |
| Catalog Number | AG019MG4(AGN-PC-0VGL3O) |
| Chemical Name | 4-(4-(Ethoxycarbonyl)-5-Methyl-1H-Pyrazol-1-Yl)Benzoic Acid |
| IUPAC Name | 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C14H14N2O4/c1-3-20-14(19)12-8-15-16(9(12)2)11-6-4-10(5-7-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18) |
| InChI Key | VMHFVWNBYSYVMF-UHFFFAOYSA-N |
| MDL Number | MFCD09043213 |
| Molecular Formula | C14H14N2O4 |
| Molecular Weight | 274.2720 |
| SMILES | C(C)OC(=O)C=1C=NN(C1C)C1=CC=C(C(=O)O)C=C1 |
| Synonyms | 4-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid,
877675-70-2,
AC1Q32EG,
SCHEMBL1062661,
CTK6F7236,
VMHFVWNBYSYVMF-UHFFFAOYSA-N,
ZINC20283246,
AKOS000127040,
MCULE-9556116556,
NE38740,
EN300-36087,
Z367678514,
|
| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.276g/mol |
| Monoisotopic Mass | 274.095g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number