| CAS Number | 864426-88-0 |
| Catalog Number | AG00IE2J(AGN-PC-07HB6G) |
| Chemical Name | ethyl 5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylate |
| IUPAC Name | ethyl 5-(4-chlorophenyl)-1-methylpyrazole-3-carboxylate |
| InChI | InChI=1S/C13H13ClN2O2/c1-3-18-13(17)11-8-12(16(2)15-11)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3 |
| InChI Key | UVWWZHUKGXPCDH-UHFFFAOYSA-N |
| MDL Number | MFCD08446156 |
| Molecular Formula | C13H13ClN2O2 |
| Molecular Weight | 264.7075 |
| SMILES | ClC2(=CC=C(C=1(N(N=C(C=1)C(=O)OCC)C))C=C2) |
| Synonyms | ethyl 5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylate,
864426-88-0,
SCHEMBL5023193,
KS-00001QBX,
UVWWZHUKGXPCDH-UHFFFAOYSA-N,
MFCD08446156,
ZINC44857675,
AKOS022170597,
SS-4741,
CS-0061604,
ETHYL-N-METHYL-5-(4-CHLOROPHENYL)-PYRAZOLE-3-CARBOXYLATE,
1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-methyl-, ethyl ester,
5-(4-chloro-phenyl)-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester,
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| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.709g/mol |
| Monoisotopic Mass | 264.067g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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