| CAS Number | 957503-86-5 |
| Catalog Number | AG019ZTZ(AGN-PC-0WNL3V) |
| Chemical Name | 3,5-dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3,5-dimethyl-1-propylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C9H14N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h4-5H2,1-3H3,(H,12,13) |
| InChI Key | CNDXZAQYWMOIFV-UHFFFAOYSA-N |
| MDL Number | MFCD06589780 |
| Molecular Formula | C9H14N2O2 |
| Molecular Weight | 182.2197 |
| SMILES | CCCN1C(C)=C(C(O)=O)C(C)=N1 |
| Synonyms | 3,5-Dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid,
957503-86-5,
3,5-dimethyl-1-propylpyrazole-4-carboxylic acid,
BAS 03395080,
AC1MK1AR,
SCHEMBL20378348,
CTK6E5042,
ZINC4992699,
4453AF,
AKOS003672571,
MCULE-9092242310,
NE29597,
RP24337,
TR-043800,
1-propyl-3,5-dimethylpyrazole-4-carboxylic acid,
C9H14N2O2,
CID3147137,
|
| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.223g/mol |
| Monoisotopic Mass | 182.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number