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117671-15-5 | 3H-Pyrazol-3-one, 2,4-dihydro-5-(1H-imidazol-1-ylmethyl)-2-phenyl-
CAS No: 117671-15-5 Catalog No: AG0081GC MDL No:
Product Description
Catalog Number:
AG0081GC
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-5-(1H-imidazol-1-ylmethyl)-2-phenyl-
CAS Number:
117671-15-5
Molecular Formula:
C13H12N4O
Molecular Weight:
240.2606
IUPAC Name:
5-(imidazol-1-ylmethyl)-2-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C13H12N4O/c18-13-8-11(9-16-7-6-14-10-16)15-17(13)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChI Key:
JMNWWNYMVBNUAF-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1c1ccccc1)Cn1cncc1
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.101g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.266g/mol
Monoisotopic Mass:
240.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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