| CAS Number | 956568-51-7 |
| Catalog Number | AG019K4F |
| Chemical Name | 2-((1-(2-Chlorobenzyl)-4-formyl-3-methyl-1H-pyrazol-5-yl)thio)acetic acid |
| IUPAC Name | 2-[2-[(2-chlorophenyl)methyl]-4-formyl-5-methylpyrazol-3-yl]sulfanylacetic acid |
| InChI | InChI=1S/C14H13ClN2O3S/c1-9-11(7-18)14(21-8-13(19)20)17(16-9)6-10-4-2-3-5-12(10)15/h2-5,7H,6,8H2,1H3,(H,19,20) |
| InChI Key | AZFBXTZFBLIYCH-UHFFFAOYSA-N |
| MDL Number | MFCD08444389 |
| Molecular Formula | C14H13ClN2O3S |
| Molecular Weight | 324.7826 |
| SMILES | O=C(O)CSC1=C(C=O)C(C)=NN1CC2=CC=CC=C2Cl |
| Synonyms | {[1-(2-chlorobenzyl)-4-formyl-3-methyl-1H-pyrazol-5-yl]thio}acetic acid,
956568-51-7,
[[1-(2-Chlorobenzyl)-4-formyl-3-methyl-1H-pyrazol-5-yl]thio]acetic acid,
2-({1-[(2-chlorophenyl)methyl]-4-formyl-3-methyl-1H-pyrazol-5-yl}sulfanyl)acetic acid,
AC1Q2PTM,
SCHEMBL15330846,
CTK7H8061,
ZINC9428949,
AKOS027427199,
MCULE-6275700715,
NE13864,
UPCMLD0ENAT5621431:001,
EN300-25496,
J-502787,
2-(1-(2-chlorobenzyl)-4-formyl-3-methyl-1H-pyrazol-5-ylthio)acetic acid,
|
| Complexity | 385 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 324.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 324.779g/mol |
| Monoisotopic Mass | 324.034g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 97.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number