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114100-07-1 | 1H-Pyrazole-4,5-dicarboxylic acid, 4,5-dihydro-, diethyl ester, trans- (9CI)
CAS No: 114100-07-1 Catalog No: AG000AKZ MDL No:
Product Description
Catalog Number:
AG000AKZ
Chemical Name:
1H-Pyrazole-4,5-dicarboxylic acid, 4,5-dihydro-, diethyl ester, trans- (9CI)
CAS Number:
114100-07-1
Molecular Formula:
C9H14N2O4
Molecular Weight:
214.2185
IUPAC Name:
diethyl 4,5-dihydro-1H-pyrazole-4,5-dicarboxylate
InChI:
InChI=1S/C9H14N2O4/c1-3-14-8(12)6-5-10-11-7(6)9(13)15-4-2/h5-7,11H,3-4H2,1-2H3
InChI Key:
FYJIZPVQEURQDL-UHFFFAOYSA-N
SMILES:
CCOC(=O)[C@@H]1C=NN[C@H]1C(=O)OCC
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.221g/mol
Monoisotopic Mass:
214.095g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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