| CAS Number | 113100-52-0 |
| Catalog Number | AG019V7D(AGN-PC-000X8W) |
| Chemical Name | 1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-methyl-3-propan-2-ylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H12N2O2/c1-5(2)7-6(8(11)12)4-10(3)9-7/h4-5H,1-3H3,(H,11,12) |
| InChI Key | ZOZXBTBRFQPZEJ-UHFFFAOYSA-N |
| MDL Number | MFCD11180212 |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.1931 |
| SMILES | CC(C1C(C(O)=O)=CN(C)N=1)C |
| Synonyms | 1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid,
113100-52-0,
3-Isopropyl-1-methyl-1H-pyrazole-4-carboxylic acid,
AC1Q1OXY,
SCHEMBL11893202,
CTK6I3502,
ZINC32912498,
AKOS009307505,
MCULE-9818158960,
EN300-43976,
AB00997244-01,
|
| Complexity | 182 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.196g/mol |
| Monoisotopic Mass | 168.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number