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1001665-65-1 | 1H-Pyrazole-3-carboxylic acid, 5-amino-4-cyano-1-(4-fluorophenyl)-, ethyl ester
CAS No: 1001665-65-1 Catalog No: AG00014K MDL No:MFCD09835734
Product Description
Catalog Number:
AG00014K
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-amino-4-cyano-1-(4-fluorophenyl)-, ethyl ester
CAS Number:
1001665-65-1
Molecular Formula:
C13H11FN4O2
Molecular Weight:
274.2504
MDL Number:
MFCD09835734
IUPAC Name:
ethyl 5-amino-4-cyano-1-(4-fluorophenyl)pyrazole-3-carboxylate
InChI:
InChI=1S/C13H11FN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-8(14)4-6-9/h3-6H,2,16H2,1H3
InChI Key:
UUTVXASIJAMACY-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1C#N)N)c1ccc(cc1)F
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.087g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.255g/mol
Monoisotopic Mass:
274.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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