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114214-88-9 | 3H-Pyrazol-3-one, 2,4-dihydro-4-hydroxy-2,5-dimethyl-
CAS No: 114214-88-9 Catalog No: AG000AU4 MDL No:
Product Description
Catalog Number:
AG000AU4
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-4-hydroxy-2,5-dimethyl-
CAS Number:
114214-88-9
Molecular Formula:
C5H8N2O2
Molecular Weight:
128.1292
IUPAC Name:
4-hydroxy-2,5-dimethyl-4H-pyrazol-3-one
InChI:
InChI=1S/C5H8N2O2/c1-3-4(8)5(9)7(2)6-3/h4,8H,1-2H3
InChI Key:
BATMMULWQDDWAQ-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1O)C
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.059g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
128.131g/mol
Monoisotopic Mass:
128.059g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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