| CAS Number | 905751-58-8 |
| Catalog Number | AG00IG7H(AGN-PC-0WB62J) |
| Chemical Name | 4-Iodo-1-(4-methoxybenzyl)-1H-pyrazole |
| IUPAC Name | 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole |
| InChI | InChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3 |
| InChI Key | ZXNZREKRXQRZNP-UHFFFAOYSA-N |
| MDL Number | MFCD20568993 |
| Molecular Formula | C11H11IN2O |
| Molecular Weight | 314.1223 |
| SMILES | COc1ccc(cc1)Cn1ncc(c1)I |
| Synonyms | 905751-58-8,
4-iodo-1-(4-methoxybenzyl)-1H-pyrazole,
4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole,
4-Iodo-1-(4-methoxy-benzyl)-1H-pyrazole,
SCHEMBL671859,
ZXNZREKRXQRZNP-UHFFFAOYSA-N,
MFCD20568993,
ZINC79903869,
AKOS013752394,
AS-39766,
DA-40680,
1-(4-Methoxybenzyl)-4-iodo-1H-pyrazole,
FT-0765421,
J3.661.079D,
Y-8422,
4-Iodo-1-(4-methoxybenzyl)-1H-pyrazole, AldrichCPR,
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| Complexity | 195 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 313.992g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.126g/mol |
| Monoisotopic Mass | 313.992g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 27A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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