| CAS Number | 52118-86-2 |
| Catalog Number | AG00DLN2(AGN-PC-0OBN4I) |
| Chemical Name | 3-(trifluoroMethyl)-5-isopropyl-1H-pyrazole |
| IUPAC Name | 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole |
| InChI | InChI=1S/C7H9F3N2/c1-4(2)5-3-6(12-11-5)7(8,9)10/h3-4H,1-2H3,(H,11,12) |
| InChI Key | FPFMPASDBKDTNH-UHFFFAOYSA-N |
| MDL Number | MFCD01683658 |
| Molecular Formula | C7H9F3N2 |
| Molecular Weight | 178.1550 |
| SMILES | CC(C1=CC(C(F)(F)F)=NN1)C |
| Synonyms | 52118-86-2,
3-(trifluoroMethyl)-5-isopropyl-1H-pyrazole,
5-Isopropyl-3-(trifluoromethyl)-1H-pyrazole,
1H-Pyrazole, 3-(1-methylethyl)-5-(trifluoromethyl)-,
SCHEMBL1119956,
FPFMPASDBKDTNH-UHFFFAOYSA-N,
MFCD08701194,
ZINC26547622,
3-trifluoromethyl-5-isopropyl-pyrazole,
AKOS003673359,
AS-41126,
5-isopropyl-3-trifluoromethyl-1h-pyrazole,
CS-0061027,
5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole,
3-(trifluoromethyl)-5-isopropyl-1H-pyrazole, 95% - 1G 1g,
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| Complexity | 155 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.158g/mol |
| Monoisotopic Mass | 178.072g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 28.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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