| CAS Number | 199480-28-9 |
| Catalog Number | AG002C5N(AGN-PC-0A2W0K) |
| Chemical Name | 1H-Pyrazole-5-carboxylic acid, 3-(hydroxymethyl)-1-methyl-, ethyl ester |
| IUPAC Name | ethyl 5-(hydroxymethyl)-2-methylpyrazole-3-carboxylate |
| InChI | InChI=1S/C8H12N2O3/c1-3-13-8(12)7-4-6(5-11)9-10(7)2/h4,11H,3,5H2,1-2H3 |
| InChI Key | NAILRRQHNORYGN-UHFFFAOYSA-N |
| MDL Number | MFCD27988094 |
| Molecular Formula | C8H12N2O3 |
| Molecular Weight | 184.1925 |
| SMILES | O=C(C1=CC(CO)=NN1C)OCC |
| Synonyms | Ethyl 3-(hydroxymethyl)-1-methyl-1H-pyrazole-5-carboxylate,
199480-28-9,
SCHEMBL7699075,
MFCD27988094,
ZINC98086099,
AKOS024262699,
SB21898,
AK159039,
AS-32972,
AJ-138554,
AX8292535,
ST2406916,
1H-Pyrazole-5-carboxylic acid, 3-(hydroxymethyl)-1-methyl-, ethyl ester,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 184.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 184.195g/mol |
| Monoisotopic Mass | 184.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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Certificate of Analysis
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