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13051-47-3 | 3H-Pyrazol-3-one, 2,4-dihydro-5-(2-methylpropyl)-2-phenyl-
CAS No: 13051-47-3 Catalog No: AG000UJ4 MDL No:
Product Description
Catalog Number:
AG000UJ4
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-5-(2-methylpropyl)-2-phenyl-
CAS Number:
13051-47-3
Molecular Formula:
C13H16N2O
Molecular Weight:
216.2789
IUPAC Name:
5-(2-methylpropyl)-2-phenyl-1H-pyrazol-3-one
InChI:
InChI=1S/C13H16N2O/c1-10(2)8-11-9-13(16)15(14-11)12-6-4-3-5-7-12/h3-7,9-10,14H,8H2,1-2H3
InChI Key:
ADMHJQBRIMWYDA-UHFFFAOYSA-N
SMILES:
CC(CC1=NN(C(=O)C1)c1ccccc1)C
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.284g/mol
Monoisotopic Mass:
216.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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