| CAS Number | 1017666-40-8 |
| Catalog Number | AG019WDE |
| Chemical Name | 5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H13N3O2/c1-7-4-5-8(2)14(7)10-9(11(15)16)6-12-13(10)3/h4-6H,1-3H3,(H,15,16) |
| InChI Key | KRNXOJQIIODTAI-UHFFFAOYSA-N |
| MDL Number | MFCD09703011 |
| Molecular Formula | C11H13N3O2 |
| Molecular Weight | 219.2398 |
| SMILES | CC1N(C2N(C)N=CC=2C(O)=O)C(C)=CC=1 |
| Synonyms | 5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid,
1017666-40-8,
AC1Q40E4,
CTK6I4044,
ZINC11850969,
AKOS000196346,
MCULE-2487222222,
NE24860,
EN300-51547,
Z812516862,
|
| Complexity | 274 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.244g/mol |
| Monoisotopic Mass | 219.101g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 60A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
Lot Number