| CAS Number | 1355249-29-4 |
| Catalog Number | AG00HU7M |
| Chemical Name | Ethyl 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole-3-carboxylate |
| IUPAC Name | ethyl 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate |
| InChI | InChI=1S/C14H15IN2O3/c1-3-20-14(18)13-12(15)9-17(16-13)8-10-4-6-11(19-2)7-5-10/h4-7,9H,3,8H2,1-2H3 |
| InChI Key | YNEVUNLNNQEWHG-UHFFFAOYSA-N |
| MDL Number | MFCD30180245 |
| Molecular Formula | C14H15IN2O3 |
| Molecular Weight | 386.1850 |
| SMILES | O=C(C1=NN(CC2=CC=C(OC)C=C2)C=C1I)OCC |
| Synonyms | ethyl 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole-3-carboxylate,
1355249-29-4,
AK486916,
SCHEMBL370013,
YNEVUNLNNQEWHG-UHFFFAOYSA-N,
MFCD30180245,
ZINC113678921,
DS-18952,
CS-0062170,
|
| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 386.013g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 386.189g/mol |
| Monoisotopic Mass | 386.013g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 53.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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