| CAS Number | 6645-81-4 |
| Catalog Number | AG00IBLS(AGN-PC-0WBYT3) |
| Chemical Name | 3-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid |
| IUPAC Name | 3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid |
| InChI | InChI=1S/C8H11IN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13) |
| InChI Key | CKKYOUULJSNVAQ-UHFFFAOYSA-N |
| MDL Number | MFCD09878862 |
| Molecular Formula | C8H11IN2O2 |
| Molecular Weight | 294.0896 |
| SMILES | CC1=NN(CCC(O)=O)C(C)=C1I |
| Synonyms | 3-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid,
6645-81-4,
3-(4-IODO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-PROPANOIC ACID,
CTK7J4184,
BBL015884,
KM4929,
MFCD09878862,
SBB074115,
STK346017,
ZINC12355497,
AKOS002160533,
MCULE-4256412645,
TR-053970,
3-(4-iodo-3,5-dimethylpyrazolyl)propanoic acid,
3-(4-iodo-3,5-dimethylpyrazol-1-yl)propanoic acid,
72145-01-8,
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| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.987g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 294.092g/mol |
| Monoisotopic Mass | 293.987g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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