| CAS Number | 956411-88-4 |
| Catalog Number | AG019NKW |
| Chemical Name | 1-benzyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C15H12N2O2S/c18-15(19)12-10-17(9-11-5-2-1-3-6-11)16-14(12)13-7-4-8-20-13/h1-8,10H,9H2,(H,18,19) |
| InChI Key | HOTNBEKRJVASRY-UHFFFAOYSA-N |
| MDL Number | MFCD06655222 |
| Molecular Formula | C15H12N2O2S |
| Molecular Weight | 284.3330 |
| SMILES | OC(C1C(C2SC=CC=2)=NN(CC2=CC=CC=C2)C=1)=O |
| Synonyms | 1-benzyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid,
956411-88-4,
1-benzyl-3-thien-2-yl-1H-pyrazole-4-carboxylic acid,
AC1NJ8OJ,
AC1Q73X4,
SCHEMBL6683912,
CTK7J0468,
ZINC4204348,
AKOS009013281,
MCULE-1261219361,
NE43743,
EN300-11069,
AB00734119-01,
1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylic acid,
Z90662252,
CID4868380,
1-benzyl-3-thiophen-2-yl-pyrazole-4-carboxylic Acid,
|
| Complexity | 347 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.333g/mol |
| Monoisotopic Mass | 284.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 83.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number