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131727-29-2 | 1H-Pyrazole-3,5-dicarboxylic acid, 1-(2-bromoethyl)-, 3,5-diethyl ester
CAS No: 131727-29-2 Catalog No: AG000ZMM MDL No:
Product Description
Catalog Number:
AG000ZMM
Chemical Name:
1H-Pyrazole-3,5-dicarboxylic acid, 1-(2-bromoethyl)-, 3,5-diethyl ester
CAS Number:
131727-29-2
Molecular Formula:
C11H15BrN2O4
Molecular Weight:
319.1518
IUPAC Name:
diethyl 1-(2-bromoethyl)pyrazole-3,5-dicarboxylate
InChI:
InChI=1S/C11H15BrN2O4/c1-3-17-10(15)8-7-9(11(16)18-4-2)14(13-8)6-5-12/h7H,3-6H2,1-2H3
InChI Key:
UUVHLLQMLWTCHF-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1)C(=O)OCC)CCBr
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.022g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.155g/mol
Monoisotopic Mass:
318.022g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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