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13051-08-6 | 3H-Pyrazol-3-one, 4-bromo-2,4-dihydro-4-(4-methoxyphenyl)-5-methyl-
CAS No: 13051-08-6 Catalog No: AG000UJE MDL No:
Product Description
Catalog Number:
AG000UJE
Chemical Name:
3H-Pyrazol-3-one, 4-bromo-2,4-dihydro-4-(4-methoxyphenyl)-5-methyl-
CAS Number:
13051-08-6
Molecular Formula:
C11H11BrN2O2
Molecular Weight:
283.1212
IUPAC Name:
4-bromo-4-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-one
InChI:
InChI=1S/C11H11BrN2O2/c1-7-11(12,10(15)14-13-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
InChI Key:
RIRWDRQBCOEXEC-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1(Br)C(=NNC1=O)C
NSC Number:
109914
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.125g/mol
Monoisotopic Mass:
282g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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