| CAS Number | 1006494-65-0 |
| Catalog Number | AG00JEW3(AGN-PC-0WBAO4) |
| Chemical Name | 1-Isobutyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(2-methylpropyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H12N2O2/c1-6(2)4-10-5-7(3-9-10)8(11)12/h3,5-6H,4H2,1-2H3,(H,11,12) |
| InChI Key | GGCZGOHSQFDUNX-UHFFFAOYSA-N |
| MDL Number | MFCD06805368 |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.1931 |
| SMILES | CC(CN1N=CC(C(O)=O)=C1)C |
| Synonyms | 1-Isobutyl-1H-pyrazole-4-carboxylic acid,
1006494-65-0,
1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid,
1-(2-methylpropyl)pyrazole-4-carboxylic acid,
SCHEMBL15652122,
CTK6A8502,
MFCD06805368,
SBB022949,
STK350140,
ZINC12357801,
AKOS000309018,
MCULE-2669356226,
NE24297,
ST45128191,
1-(2-methylpropyl)-4-pyrazolecarboxylic acid,
EN300-92723,
A827473,
4810-79-1,
|
| Complexity | 170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.196g/mol |
| Monoisotopic Mass | 168.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number