| CAS Number | 835-60-9 |
| Catalog Number | AG00G3EW(AGN-PC-0WABJ3) |
| Chemical Name | 5-Methyl-1-(p-tolyl)-1H-pyrazole-3-carboxylic Acid |
| IUPAC Name | 5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)14-9(2)7-11(13-14)12(15)16/h3-7H,1-2H3,(H,15,16) |
| InChI Key | NKHBUGPSFOPHET-UHFFFAOYSA-N |
| MDL Number | MFCD08443745 |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.2359 |
| SMILES | CC1N(C2=CC=C(C)C=C2)N=C(C(O)=O)C=1 |
| Synonyms | 835-60-9,
5-methyl-1-p-tolyl-1h-pyrazole-3-carboxylic acid,
5-methyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid,
5-Methyl-1-(p-tolyl)-1H-pyrazole-3-carboxylic acid,
5-methyl-1-p-tolyl-pyrazole-3-carboxylic acid,
ZINC8700442,
AKOS009151499,
MCULE-4435687738,
NE18158,
NS-02503,
DB-075949,
FT-0766440,
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| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.24g/mol |
| Monoisotopic Mass | 216.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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