| CAS Number | 1809564-49-5 |
| Catalog Number | AG00I0AL(AGN-PC-0WQZS7) |
| Chemical Name | 1-(Oxan-2-yl)pyrazole-3-carbaldehyde |
| IUPAC Name | 1-(oxan-2-yl)pyrazole-3-carbaldehyde |
| InChI | InChI=1S/C9H12N2O2/c12-7-8-4-5-11(10-8)9-3-1-2-6-13-9/h4-5,7,9H,1-3,6H2 |
| InChI Key | JNTXHAJHUREAED-UHFFFAOYSA-N |
| MDL Number | MFCD27981310 |
| Molecular Formula | C9H12N2O2 |
| Molecular Weight | 180.2038 |
| SMILES | O=Cc1ccn(n1)C1CCCCO1 |
| Synonyms | 1-(OXAN-2-YL)PYRAZOLE-3-CARBALDEHYDE,
1809564-49-5,
SCHEMBL15603525,
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| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.207g/mol |
| Monoisotopic Mass | 180.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
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