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117378-01-5 | 1H-Pyrazole-4-carboxylic acid, 1-(3-methylphenyl)-5-(methylthio)-, ethyl ester
CAS No: 117378-01-5 Catalog No: AG000E78 MDL No:
Product Description
Catalog Number:
AG000E78
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(3-methylphenyl)-5-(methylthio)-, ethyl ester
CAS Number:
117378-01-5
Molecular Formula:
C14H16N2O2S
Molecular Weight:
276.3540
IUPAC Name:
ethyl 1-(3-methylphenyl)-5-methylsulfanylpyrazole-4-carboxylate
InChI:
InChI=1S/C14H16N2O2S/c1-4-18-14(17)12-9-15-16(13(12)19-3)11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3
InChI Key:
SHRLBQOVPXHAJZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnn(c1SC)c1cccc(c1)C
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.093g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.354g/mol
Monoisotopic Mass:
276.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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