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119741-57-0 | 1H-Pyrazole-4-carboxylic acid, 3-cyano-, ethyl ester
CAS No: 119741-57-0 Catalog No: AG000PM2 MDL No:MFCD18917036
Product Description
Catalog Number:
AG000PM2
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-cyano-, ethyl ester
CAS Number:
119741-57-0
Molecular Formula:
C7H7N3O2
Molecular Weight:
165.1494
MDL Number:
MFCD18917036
IUPAC Name:
ethyl 5-cyano-1H-pyrazole-4-carboxylate
InChI:
InChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10)
InChI Key:
YIFOMNFBIJFEFH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c[nH]nc1C#N
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.054g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
165.152g/mol
Monoisotopic Mass:
165.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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