| CAS Number | 25016-19-7 |
| Catalog Number | AG00CD0C(AGN-PC-0WG402) |
| Chemical Name | methyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate |
| IUPAC Name | methyl 1,3,5-trimethylpyrazole-4-carboxylate |
| InChI | InChI=1S/C8H12N2O2/c1-5-7(8(11)12-4)6(2)10(3)9-5/h1-4H3 |
| InChI Key | HLWLTTYQUCADCB-UHFFFAOYSA-N |
| MDL Number | MFCD06203736 |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.1931 |
| SMILES | COC(=O)c1c(C)nn(C)c1C |
| Synonyms | methyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate,
25016-19-7,
methyl 1,3,5-trimethylpyrazole-4-carboxylate,
MFCD06203736,
ZINC35118623,
AKOS009101002,
DA-07709,
CS-0039028,
FT-0769278,
1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid methyl ester,
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| Complexity | 184 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.196g/mol |
| Monoisotopic Mass | 168.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
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