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820972-86-9 | Ethanone, 1-(5-benzoyl-4,5-dihydro-1H-pyrazol-3-yl)-
CAS No: 820972-86-9 Catalog No: AG0051VE MDL No:
Product Description
Catalog Number:
AG0051VE
Chemical Name:
Ethanone, 1-(5-benzoyl-4,5-dihydro-1H-pyrazol-3-yl)-
CAS Number:
820972-86-9
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
IUPAC Name:
1-(5-benzoyl-4,5-dihydro-1H-pyrazol-3-yl)ethanone
InChI:
InChI=1S/C12H12N2O2/c1-8(15)10-7-11(14-13-10)12(16)9-5-3-2-4-6-9/h2-6,11,14H,7H2,1H3
InChI Key:
PHUIRMVWTXCOAA-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C1NN=C(C1)C(=O)C
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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