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84283-74-9 | 1H-Pyrazole-4,5-dicarboxylic acid, 3-formyl-1-phenyl-, dimethyl ester
CAS No: 84283-74-9 Catalog No: AG004TIJ MDL No:
Product Description
Catalog Number:
AG004TIJ
Chemical Name:
1H-Pyrazole-4,5-dicarboxylic acid, 3-formyl-1-phenyl-, dimethyl ester
CAS Number:
84283-74-9
Molecular Formula:
C14H12N2O5
Molecular Weight:
288.2555
IUPAC Name:
dimethyl 5-formyl-2-phenylpyrazole-3,4-dicarboxylate
InChI:
InChI=1S/C14H12N2O5/c1-20-13(18)11-10(8-17)15-16(12(11)14(19)21-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI Key:
LXDUNFKWPOPBEO-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C(=O)OC)c(nn1c1ccccc1)C=O
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.075g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.259g/mol
Monoisotopic Mass:
288.075g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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