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113619-02-6 | Propanedioic acid, 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-, 1,3-diethyl ester
CAS No: 113619-02-6 Catalog No: AG000968 MDL No:
Product Description
Catalog Number:
AG000968
Chemical Name:
Propanedioic acid, 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-, 1,3-diethyl ester
CAS Number:
113619-02-6
Molecular Formula:
C13H20N2O4
Molecular Weight:
268.3089
IUPAC Name:
diethyl 2-(1,3,5-trimethylpyrazol-4-yl)propanedioate
InChI:
InChI=1S/C13H20N2O4/c1-6-18-12(16)11(13(17)19-7-2)10-8(3)14-15(5)9(10)4/h11H,6-7H2,1-5H3
InChI Key:
YVBYIXXXHBPOFG-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(c1c(C)nn(c1C)C)C(=O)OCC
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.142g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.313g/mol
Monoisotopic Mass:
268.142g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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