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87839-80-3 | 1H-Pyrazole-4,5-dicarboxylic acid, 3-ethyl-1-phenyl-, dimethyl ester
CAS No: 87839-80-3 Catalog No: AG004H71 MDL No:
Product Description
Catalog Number:
AG004H71
Chemical Name:
1H-Pyrazole-4,5-dicarboxylic acid, 3-ethyl-1-phenyl-, dimethyl ester
CAS Number:
87839-80-3
Molecular Formula:
C15H16N2O4
Molecular Weight:
288.2985
IUPAC Name:
dimethyl 5-ethyl-2-phenylpyrazole-3,4-dicarboxylate
InChI:
InChI=1S/C15H16N2O4/c1-4-11-12(14(18)20-2)13(15(19)21-3)17(16-11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChI Key:
GTFTVXVQYUIBJD-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C(=O)OC)c(nn1c1ccccc1)CC
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.303g/mol
Monoisotopic Mass:
288.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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