| CAS Number | 61453-49-4 |
| Catalog Number | AG01DWJD(AGN-PC-0ODDPR) |
| Chemical Name | 4-(Hydroxymethyl)-1H-pyrazole-3-carboxylic acid ethyl ester |
| IUPAC Name | ethyl 4-(hydroxymethyl)-1H-pyrazole-5-carboxylate |
| InChI | InChI=1S/C7H10N2O3/c1-2-12-7(11)6-5(4-10)3-8-9-6/h3,10H,2,4H2,1H3,(H,8,9) |
| InChI Key | KVCPVHZCXJRNIZ-UHFFFAOYSA-N |
| MDL Number | MFCD16620141 |
| Molecular Formula | C7H10N2O3 |
| Molecular Weight | 170.1659 |
| SMILES | O=C(C1=NNC=C1CO)OCC |
| Synonyms | 61453-49-4,
4-(hydroxymethyl)-1H-Pyrazole-3-carboxylic acid ethyl ester,
1H-Pyrazole-3-carboxylic acid, 4-(hydroxymethyl)-, ethyl ester,
SCHEMBL7703559,
SCHEMBL20640817,
CTK2D9640,
DTXSID00480808,
AKOS034181457,
ethyl 4-hydroxymethylpyrazole-3-carboxylate,
ethyl 4-(hydroxymethyl)-1H-pyrazole-5-carboxylate,
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| Complexity | 163 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 170.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 170.168g/mol |
| Monoisotopic Mass | 170.069g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.2A^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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