| CAS Number | 61514-53-2 |
| Catalog Number | AG01AOOH(AGN-PC-0NIGC8) |
| Chemical Name | 4-Ethynyl-1,3-dimethyl-1H-pyrazole |
| IUPAC Name | 4-ethynyl-1,3-dimethylpyrazole |
| InChI | InChI=1S/C7H8N2/c1-4-7-5-9(3)8-6(7)2/h1,5H,2-3H3 |
| InChI Key | DEQRCEZDXARLDX-UHFFFAOYSA-N |
| MDL Number | MFCD24540411 |
| Molecular Formula | C7H8N2 |
| Molecular Weight | 120.1518 |
| SMILES | C#Cc1cn(nc1C)C |
| Synonyms | 61514-53-2,
4-Ethynyl-1,3-dimethyl-1H-pyrazole,
1H-Pyrazole, 4-ethynyl-1,3-dimethyl-,
4-ethynyl-1,3-dimethyl-1{H}-pyrazole,
4-ethynyl-1,3-dimethylpyrazole,
SCHEMBL16630476,
CTK2D8508,
DEQRCEZDXARLDX-UHFFFAOYSA-,
DTXSID50486012,
MFCD24540411,
ZINC39204093,
AKOS015921186,
MCULE-8425069879,
InChI=1/C7H8N2/c1-4-7-5-9(3)8-6(7)2/h1,5H,2-3H3,
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| Complexity | 144 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 120.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 120.155g/mol |
| Monoisotopic Mass | 120.069g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number