| CAS Number | 1177350-90-1 |
| Catalog Number | AG00962D(AGN-PC-0WBXS6) |
| Chemical Name | 1-(3-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(3-methoxyphenyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H10N2O3/c1-16-10-4-2-3-9(5-10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15) |
| InChI Key | LPLVTYKZVAPTED-UHFFFAOYSA-N |
| MDL Number | MFCD09971833 |
| Molecular Formula | C11H10N2O3 |
| Molecular Weight | 218.2087 |
| SMILES | COC1=CC=CC(=C1)N2C=C(C=N2)C(=O)O |
| Synonyms | 1-(3-METHOXYPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID,
1177350-90-1,
SCHEMBL10998710,
CTK7A9637,
ZX-RL005303,
ZINC19737091,
AKOS015851596,
KS-6880,
DA-17921,
OR306137,
TR-050588,
BB 0256534,
FT-0730964,
1-(3-methoxyphenyl)pyrazole-4-carboxylic acid,
|
| Complexity | 260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.212g/mol |
| Monoisotopic Mass | 218.069g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number