| CAS Number | 896466-71-0 |
| Catalog Number | AG00IFSH(AGN-PC-0WA9U0) |
| Chemical Name | 4-[[(1,1-Dimethylethoxy)carbonyl]amino]-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid |
| InChI | InChI=1S/C9H13N3O4/c1-9(2,3)16-8(15)11-5-4-10-12-6(5)7(13)14/h4H,1-3H3,(H,10,12)(H,11,15)(H,13,14) |
| InChI Key | VPTXKOPDNQVXFD-UHFFFAOYSA-N |
| MDL Number | MFCD17015895 |
| Molecular Formula | C9H13N3O4 |
| Molecular Weight | 227.2172 |
| SMILES | O=C(C1=NNC=C1NC(OC(C)(C)C)=O)O |
| Synonyms | 896466-71-0,
4-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-1H-PYRAZOLE-3-CARBOXYLIC ACID,
4-((tert-Butoxycarbonyl)amino)-1H-pyrazole-3-carboxylic acid,
4-{[(tert-butoxy)carbonyl]amino}-1H-pyrazole-3-carboxylic acid,
SCHEMBL546220,
VPTXKOPDNQVXFD-UHFFFAOYSA-N,
ZINC95629937,
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid,
AKOS025290781,
FCH1622181,
PB33328,
KS-0000031K,
AK170600,
AS-33481,
DB-088397,
CS-0051071,
Q-2751,
4-tert-butoxycarbonylamino-1H-pyrazole-3-carboxylic acid,
4-([(Tert-butoxy)carbonyl]amino)-1H-pyrazole-3-carboxylic acid_x000D_,
|
| Complexity | 287 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.090606g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.22g/mol |
| Monoisotopic Mass | 227.090606g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 104Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number