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88550-16-7 | 1H-Pyrazole-3-acetic acid, 2,5-dihydro-5-oxo-, ethyl ester
CAS No: 88550-16-7 Catalog No: AG004CQ4 MDL No:
Product Description
Catalog Number:
AG004CQ4
Chemical Name:
1H-Pyrazole-3-acetic acid, 2,5-dihydro-5-oxo-, ethyl ester
CAS Number:
88550-16-7
Molecular Formula:
C7H10N2O3
Molecular Weight:
170.1659
IUPAC Name:
ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)acetate
InChI:
InChI=1S/C7H10N2O3/c1-2-12-7(11)4-5-3-6(10)9-8-5/h3H,2,4H2,1H3,(H2,8,9,10)
InChI Key:
PQKVTISYHNBZSE-UHFFFAOYSA-N
SMILES:
CCOC(=O)Cc1cc(=O)[nH][nH]1
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.069g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
170.168g/mol
Monoisotopic Mass:
170.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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