| CAS Number | 89270-13-3 |
| Catalog Number | AG0041C4(AGN-PC-0OM31H) |
| Chemical Name | Methyl 5-isopropyl-3-methyl-1H-pyrazole-4-carboxylate |
| IUPAC Name | methyl 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylate |
| InChI | InChI=1S/C9H14N2O2/c1-5(2)8-7(9(12)13-4)6(3)10-11-8/h5H,1-4H3,(H,10,11) |
| InChI Key | RGWSCPIZOATVLA-UHFFFAOYSA-N |
| MDL Number | MFCD28144317 |
| Molecular Formula | C9H14N2O2 |
| Molecular Weight | 182.2197 |
| SMILES | COC(=O)c1c(C)n[nH]c1C(C)C |
| Synonyms | 89270-13-3,
1H-Pyrazole-4-carboxylic acid, 3-methyl-5-(1-methylethyl)-, methyl ester,
ACMC-20lk81,
CTK2J8244,
DTXSID60531623,
AKOS026722925,
AKOS026723395,
ZINC196734158,
methyl 3-isopropyl-5-methyl-1H-pyrazole-4-carboxylate,
methyl 5-isopropyl-3-methyl-1H-pyrazole-4-carboxylate,
F2198-3747,
F2198-4313,
Methyl 5-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylate,
methyl 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylate,
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| Complexity | 194 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.223g/mol |
| Monoisotopic Mass | 182.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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