| CAS Number | 39196-96-8 |
| Catalog Number | AG00JAYQ(AGN-PC-0WAL2M) |
| Chemical Name | 3-nitro-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-nitro-1H-pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C4H3N3O4/c8-4(9)2-1-5-6-3(2)7(10)11/h1H,(H,5,6)(H,8,9) |
| InChI Key | KTIIXGKNWFWDGX-UHFFFAOYSA-N |
| MDL Number | MFCD11983290 |
| Molecular Formula | C4H3N3O4 |
| Molecular Weight | 157.0843 |
| SMILES | OC(C1C([N+]([O-])=O)=NNC=1)=O |
| Synonyms | 3-Nitro-1H-pyrazole-4-carboxylic acid,
39196-96-8,
3-nitropyrazole-4-carboxylic acid,
SCHEMBL11499059,
KTIIXGKNWFWDGX-UHFFFAOYSA-N,
SBB019197,
STK695174,
ZINC14951155,
AKOS005169331,
AKOS015922436,
MCULE-8778176006,
NE39089,
ST4147438,
EN300-92533,
Z1869801640,
|
| Complexity | 188 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 157.012g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 157.085g/mol |
| Monoisotopic Mass | 157.012g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number