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13048-86-7 | 3H-Pyrazol-3-one, 4,4-dibromo-2,4-dihydro-5-propyl-
CAS No: 13048-86-7 Catalog No: AG000UI0 MDL No:
Product Description
Catalog Number:
AG000UI0
Chemical Name:
3H-Pyrazol-3-one, 4,4-dibromo-2,4-dihydro-5-propyl-
CAS Number:
13048-86-7
Molecular Formula:
C6H8Br2N2O
Molecular Weight:
283.9485
IUPAC Name:
4,4-dibromo-3-propyl-1H-pyrazol-5-one
InChI:
InChI=1S/C6H8Br2N2O/c1-2-3-4-6(7,8)5(11)10-9-4/h2-3H2,1H3,(H,10,11)
InChI Key:
SJJHSADSTRZEQH-UHFFFAOYSA-N
SMILES:
CCCC1=NNC(=O)C1(Br)Br
NSC Number:
109900
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.898g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.951g/mol
Monoisotopic Mass:
281.9g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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