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100553-88-6 | 3H-Pyrazol-3-one, 2-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-5-methyl-
CAS No: 100553-88-6 Catalog No: AG0002C2 MDL No:
Product Description
Catalog Number:
AG0002C2
Chemical Name:
3H-Pyrazol-3-one, 2-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-5-methyl-
CAS Number:
100553-88-6
Molecular Formula:
C14H18N2O
Molecular Weight:
230.3055
IUPAC Name:
2-(4-tert-butylphenyl)-5-methyl-4H-pyrazol-3-one
InChI:
InChI=1S/C14H18N2O/c1-10-9-13(17)16(15-10)12-7-5-11(6-8-12)14(2,3)4/h5-8H,9H2,1-4H3
InChI Key:
RBODBGADQNATTQ-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.142g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.311g/mol
Monoisotopic Mass:
230.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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