| CAS Number | 1354705-14-8 |
| Catalog Number | AG00HU5M(AGN-PC-0WG3XL) |
| Chemical Name | 4-iodo-1-methyl-1H-pyrazole-5-carbonitrile |
| IUPAC Name | 4-iodo-2-methylpyrazole-3-carbonitrile |
| InChI | InChI=1S/C5H4IN3/c1-9-5(2-7)4(6)3-8-9/h3H,1H3 |
| InChI Key | DMBVBDZEWDWKPQ-UHFFFAOYSA-N |
| MDL Number | MFCD24539521 |
| Molecular Formula | C5H4IN3 |
| Molecular Weight | 233.0098 |
| SMILES | C(#N)c1c(I)cnn1C |
| Synonyms | 4-Iodo-1-methyl-1H-pyrazole-5-carbonitrile,
1354705-14-8,
4-iodo-2-methylpyrazole-3-carbonitrile,
SCHEMBL16176810,
DMBVBDZEWDWKPQ-UHFFFAOYSA-N,
MFCD24539521,
SBB073995,
ZINC72339198,
AKOS015920833,
MCULE-9180699839,
4-iodo-1-methylpyrazole-5-carbonitrile,
AS-39827,
CS-0038221,
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| Complexity | 150 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.945g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.012g/mol |
| Monoisotopic Mass | 232.945g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
Lot Number