| CAS Number | 61514-59-8 |
| Catalog Number | AG01BFNR(AGN-PC-0NIGCB) |
| Chemical Name | 3-Ethynyl-1-methyl-1H-pyrazole |
| IUPAC Name | 3-ethynyl-1-methylpyrazole |
| InChI | InChI=1S/C6H6N2/c1-3-6-4-5-8(2)7-6/h1,4-5H,2H3 |
| InChI Key | GMCPKTQIHQISHX-UHFFFAOYSA-N |
| MDL Number | MFCD23767398 |
| Molecular Formula | C6H6N2 |
| Molecular Weight | 106.1252 |
| SMILES | CN1N=C(C#C)C=C1 |
| Synonyms | 3-ethynyl-1-methyl-1H-pyrazole,
61514-59-8,
1H-Pyrazole, 3-ethynyl-1-methyl-,
3-ethynyl-1-methyl-1{H}-pyrazole,
3-ethynyl-1-methylpyrazole,
SCHEMBL1923035,
CTK2D8502,
DTXSID30486015,
MFCD23767398,
ZINC72339509,
AKOS015921061,
MCULE-3356444881,
NE30058,
SB10565,
Z1892061700,
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| Complexity | 122 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 106.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 106.128g/mol |
| Monoisotopic Mass | 106.053g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
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Certificate of Analysis
Lot Number