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834898-65-6 | 3H-Pyrazol-3-one, 4-(2-ethylbutylidene)-2,4-dihydro-5-phenyl-
CAS No: 834898-65-6 Catalog No: AG0050N5 MDL No:
Product Description
Catalog Number:
AG0050N5
Chemical Name:
3H-Pyrazol-3-one, 4-(2-ethylbutylidene)-2,4-dihydro-5-phenyl-
CAS Number:
834898-65-6
Molecular Formula:
C15H18N2O
Molecular Weight:
242.3162
IUPAC Name:
4-(2-ethylbutylidene)-3-phenyl-1H-pyrazol-5-one
InChI:
InChI=1S/C15H18N2O/c1-3-11(4-2)10-13-14(16-17-15(13)18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H,17,18)
InChI Key:
IEQRXTCYXFLHFI-UHFFFAOYSA-N
SMILES:
CCC(C=C1C(=O)NN=C1c1ccccc1)CC
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.142g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.322g/mol
Monoisotopic Mass:
242.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.9
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