| CAS Number | 784132-06-5 |
| Catalog Number | AG00JEDQ(AGN-PC-0WB9H8) |
| Chemical Name | 2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propanoic acid |
| IUPAC Name | 2-methyl-2-(4-nitropyrazol-1-yl)propanoic acid |
| InChI | InChI=1S/C7H9N3O4/c1-7(2,6(11)12)9-4-5(3-8-9)10(13)14/h3-4H,1-2H3,(H,11,12) |
| InChI Key | PWRIICHRJLLUGH-UHFFFAOYSA-N |
| MDL Number | MFCD04967197 |
| Molecular Formula | C7H9N3O4 |
| Molecular Weight | 199.1641 |
| SMILES | CC(N1N=CC([N+]([O-])=O)=C1)(C(O)=O)C |
| Synonyms | 2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propanoic acid,
784132-06-5,
2-Methyl-2-(4-nitro-pyrazol-1-yl)-propionic acid,
2-methyl-2-(4-nitropyrazolyl)propanoic acid,
AC1Q1NMZ,
SCHEMBL16423500,
CTK7I4773,
PWRIICHRJLLUGH-UHFFFAOYSA-N,
ZINC2534243,
SBB021173,
STK312353,
AKOS000305953,
AKOS015922308,
AKOS025211544,
MCULE-2193045144,
NE40645,
ST45091399,
EN300-65012,
Z1171978874,
CID7017087,
2-methyl-2-(4-nitropyrazol-1-yl)propanoic Acid,
|
| Complexity | 260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.166g/mol |
| Monoisotopic Mass | 199.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number