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80936-04-5 | 3H-Pyrazol-3-one, 4,4'-heptylidenebis[1,2-dihydro-
CAS No: 80936-04-5 Catalog No: AG005HVE MDL No:
Product Description
Catalog Number:
AG005HVE
Chemical Name:
3H-Pyrazol-3-one, 4,4'-heptylidenebis[1,2-dihydro-
CAS Number:
80936-04-5
Molecular Formula:
C13H20N4O2
Molecular Weight:
264.3235
IUPAC Name:
4-[1-(3-oxo-1,2-dihydropyrazol-4-yl)heptyl]-1,2-dihydropyrazol-3-one
InChI:
InChI=1S/C13H20N4O2/c1-2-3-4-5-6-9(10-7-14-16-12(10)18)11-8-15-17-13(11)19/h7-9H,2-6H2,1H3,(H2,14,16,18)(H2,15,17,19)
InChI Key:
HZFWJLJAHMCSAD-UHFFFAOYSA-N
SMILES:
CCCCCCC(c1c[nH][nH]c1=O)c1c[nH][nH]c1=O
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.159g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
264.329g/mol
Monoisotopic Mass:
264.159g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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