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1150164-64-9 | 1H-Pyrazole-3-carboxylic acid, 5-amino-4-cyano-1-(4-iodophenyl)-, ethyl ester
CAS No: 1150164-64-9 Catalog No: AG000FOP MDL No:MFCD09835743
Product Description
Catalog Number:
AG000FOP
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-amino-4-cyano-1-(4-iodophenyl)-, ethyl ester
CAS Number:
1150164-64-9
Molecular Formula:
C13H11IN4O2
Molecular Weight:
382.1565
MDL Number:
MFCD09835743
IUPAC Name:
ethyl 5-amino-4-cyano-1-(4-iodophenyl)pyrazole-3-carboxylate
InChI:
InChI=1S/C13H11IN4O2/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:
KPNHBYXAUWYROC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1C#N)N)c1ccc(cc1)I
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.993g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
382.161g/mol
Monoisotopic Mass:
381.993g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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