200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 16917-81-0
16917-81-0 | 4H-Pyrazol-4-one, 3-(1,1-dimethylethyl)-5-phenyl-, 1,2-dioxide
CAS No: 16917-81-0 Catalog No: AG001YJA MDL No:
Product Description
Catalog Number:
AG001YJA
Chemical Name:
4H-Pyrazol-4-one, 3-(1,1-dimethylethyl)-5-phenyl-, 1,2-dioxide
CAS Number:
16917-81-0
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
IUPAC Name:
3-tert-butyl-1,2-dioxido-5-phenylpyrazole-1,2-diium-4-one
InChI:
InChI=1S/C13H14N2O3/c1-13(2,3)12-11(16)10(14(17)15(12)18)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI Key:
COTRTMAFAIUPQI-UHFFFAOYSA-N
SMILES:
CC(C1=[N+]([O-])[N+](=C(C1=O)c1ccccc1)[O-])(C)C
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.