| CAS Number | 950858-13-6 |
| Catalog Number | AG00IIQA(AGN-PC-0WG45H) |
| Chemical Name | 1-(tert-Butyl)-5-chloro-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-tert-butyl-5-chloropyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H11ClN2O2/c1-8(2,3)11-6(9)5(4-10-11)7(12)13/h4H,1-3H3,(H,12,13) |
| InChI Key | YDBCDQQDDFYTSW-UHFFFAOYSA-N |
| MDL Number | MFCD16657157 |
| Molecular Formula | C8H11ClN2O2 |
| Molecular Weight | 202.6381 |
| SMILES | CC(C)(C)N1C(=C(C=N1)C(=O)O)Cl |
| Synonyms | 950858-13-6,
1-(tert-Butyl)-5-chloro-1H-pyrazole-4-carboxylic acid,
1-TERT-BUTYL-5-CHLORO-1H-PYRAZOLE-4-CARBOXYLIC ACID,
SCHEMBL1406800,
DTXSID20698342,
YDBCDQQDDFYTSW-UHFFFAOYSA-N,
MFCD16657157,
ZINC95933409,
AS-54953,
AJ-137952,
1-tert-butyl-5-chloropyrazole-4-carboxylic acid,
1-(t-Butyl)-5-chloro-1H-pyrazole-4-carboxylic acid,
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| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 202.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 202.638g/mol |
| Monoisotopic Mass | 202.051g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number