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10036-65-4 | 1H-Pyrazole-3,5-dicarboxylic acid, 4,5-dihydro-4-phenyl-, 5-ethyl 3-methyl ester
CAS No: 10036-65-4 Catalog No: AG0001Q7 MDL No:
Product Description
Catalog Number:
AG0001Q7
Chemical Name:
1H-Pyrazole-3,5-dicarboxylic acid, 4,5-dihydro-4-phenyl-, 5-ethyl 3-methyl ester
CAS Number:
10036-65-4
Molecular Formula:
C14H16N2O4
Molecular Weight:
276.2878
IUPAC Name:
5-O-ethyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
InChI:
InChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10,12,16H,3H2,1-2H3
InChI Key:
GHHKWUQQBBBNQI-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1NN=C(C1c1ccccc1)C(=O)OC
NSC Number:
117256
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.111g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.292g/mol
Monoisotopic Mass:
276.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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