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138247-30-0 | 1H-Pyrazole-4-propanoic acid, 3-(4-phenoxyphenyl)-, ethyl ester
CAS No: 138247-30-0 Catalog No: AG0018DQ MDL No:
Product Description
Catalog Number:
AG0018DQ
Chemical Name:
1H-Pyrazole-4-propanoic acid, 3-(4-phenoxyphenyl)-, ethyl ester
CAS Number:
138247-30-0
Molecular Formula:
C20H20N2O3
Molecular Weight:
336.3844
IUPAC Name:
ethyl 3-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate
InChI:
InChI=1S/C20H20N2O3/c1-2-24-19(23)13-10-16-14-21-22-20(16)15-8-11-18(12-9-15)25-17-6-4-3-5-7-17/h3-9,11-12,14H,2,10,13H2,1H3,(H,21,22)
InChI Key:
QKKWLVBMDFFSPO-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCc1c[nH]nc1c1ccc(cc1)Oc1ccccc1
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.147g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
336.391g/mol
Monoisotopic Mass:
336.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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