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121434-51-3 | 1H-Pyrazole-3-carboxylic acid, 5-cyano-1-(4-methylphenyl)-, ethyl ester
CAS No: 121434-51-3 Catalog No: AG0014UW MDL No:MFCD17215088
Product Description
Catalog Number:
AG0014UW
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-cyano-1-(4-methylphenyl)-, ethyl ester
CAS Number:
121434-51-3
Molecular Formula:
C14H13N3O2
Molecular Weight:
255.2719
MDL Number:
MFCD17215088
IUPAC Name:
ethyl 5-cyano-1-(4-methylphenyl)pyrazole-3-carboxylate
InChI:
InChI=1S/C14H13N3O2/c1-3-19-14(18)13-8-12(9-15)17(16-13)11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3
InChI Key:
YGDOFHPSPHFCFT-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1)C#N)c1ccc(cc1)C
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.101g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.277g/mol
Monoisotopic Mass:
255.101g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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