| CAS Number | 1099772-09-4 |
| Catalog Number | AG00HBNG(AGN-PC-0WB3TM) |
| Chemical Name | 1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carbaldehyde |
| InChI | InChI=1S/C8H12N2O2/c1-6-8(5-12)7(2)10(9-6)3-4-11/h5,11H,3-4H2,1-2H3 |
| InChI Key | SRKILWHHZYRBAS-UHFFFAOYSA-N |
| MDL Number | MFCD09864416 |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.1931 |
| SMILES | C1(C=O)C(C)=NN(CCO)C=1C |
| Synonyms | 1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde,
1099772-09-4,
AC1Q2PVI,
CTK8A5058,
MFCD09864416,
ZINC19091380,
AKOS000175815,
MCULE-5227906374,
AJ-71595,
BP-11043,
EN300-52041,
W-6166,
1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carbaldehyde,
F8881-5120,
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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 | 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 | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.3 |
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Certificate of Analysis
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