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178424-17-4 | 1H-Pyrazole-1,4-dicarboxylic acid, 2,3-dihydro-3-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester
CAS No: 178424-17-4 Catalog No: AG00260G MDL No:
Product Description
Catalog Number:
AG00260G
Chemical Name:
1H-Pyrazole-1,4-dicarboxylic acid, 2,3-dihydro-3-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester
CAS Number:
178424-17-4
Molecular Formula:
C11H16N2O5
Molecular Weight:
256.2551
IUPAC Name:
2-O-tert-butyl 4-O-ethyl 5-oxo-1H-pyrazole-2,4-dicarboxylate
InChI:
InChI=1S/C11H16N2O5/c1-5-17-9(15)7-6-13(12-8(7)14)10(16)18-11(2,3)4/h6H,5H2,1-4H3,(H,12,14)
InChI Key:
VAASDFPRJZEMMO-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cn([nH]c1=O)C(=O)OC(C)(C)C
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.106g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.258g/mol
Monoisotopic Mass:
256.106g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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