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141762-97-2 | 3H-Pyrazol-3-one, 4-acetyl-2-hexyl-1,2-dihydro-5-methyl-
CAS No: 141762-97-2 Catalog No: AG001H0U MDL No:
Product Description
Catalog Number:
AG001H0U
Chemical Name:
3H-Pyrazol-3-one, 4-acetyl-2-hexyl-1,2-dihydro-5-methyl-
CAS Number:
141762-97-2
Molecular Formula:
C12H20N2O2
Molecular Weight:
224.2994
IUPAC Name:
4-acetyl-2-hexyl-5-methyl-1H-pyrazol-3-one
InChI:
InChI=1S/C12H20N2O2/c1-4-5-6-7-8-14-12(16)11(10(3)15)9(2)13-14/h13H,4-8H2,1-3H3
InChI Key:
IYXRMBQGSIUHPZ-UHFFFAOYSA-N
SMILES:
CCCCCCn1[nH]c(c(c1=O)C(=O)C)C
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.304g/mol
Monoisotopic Mass:
224.152g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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