Home Carboxys 1H-Pyrazole-3-carboxylicacid,4-cyano-,ethylester(9CI)

1H-Pyrazole-3-carboxylicacid,4-cyano-,ethylester(9CI)

CAS No.:
318497-88-0
Catalog Number:
AG00CXRW
Molecular Formula:
C7H7N3O2
Molecular Weight:
165.1494
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Product Description
Catalog Number:
AG00CXRW
Chemical Name:
1H-Pyrazole-3-carboxylicacid,4-cyano-,ethylester(9CI)
CAS Number:
318497-88-0
Molecular Formula:
C7H7N3O2
Molecular Weight:
165.1494
IUPAC Name:
ethyl 4-cyano-1H-pyrazole-5-carboxylate
InChI:
InChI=1S/C7H7N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2H2,1H3,(H,9,10)
InChI Key:
COJOZBXPRZQJLK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(cn[nH]1)C#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  
Properties