| CAS Number | 68287-79-6 |
| Catalog Number | AG00JB0E(AGN-PC-00CFE6) |
| Chemical Name | 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(4-nitrophenyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C10H7N3O4/c14-10(15)7-5-11-12(6-7)8-1-3-9(4-2-8)13(16)17/h1-6H,(H,14,15) |
| InChI Key | FHLYLGPMPNMDKU-UHFFFAOYSA-N |
| MDL Number | MFCD08696936 |
| Molecular Formula | C10H7N3O4 |
| Molecular Weight | 233.1803 |
| SMILES | OC(C1=CN(C2=CC=C([N+]([O-])=O)C=C2)N=C1)=O |
| Synonyms | 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid,
68287-79-6,
1-(4-nitrophenyl)pyrazole-4-carboxylic Acid,
1-p-nitropenylpyrazole-4-carboxylic acid,
AC1Q73XL,
CTK5I3267,
FHLYLGPMPNMDKU-UHFFFAOYSA-N,
MFCD08696936,
SBB019312,
STK351449,
ZINC12395462,
AKOS000193580,
AKOS015922137,
MCULE-5996820299,
NE36527,
ST4147947,
BB 0219788,
EN300-36527,
Z381061486,
CID11601087,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.183g/mol |
| Monoisotopic Mass | 233.044g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number