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144722-80-5 | 3H-Pyrazol-3-one, 2-(2,6-dimethoxybenzoyl)-1,2-dihydro-5-methyl-
CAS No: 144722-80-5 Catalog No: AG001K2Z MDL No:
Product Description
Catalog Number:
AG001K2Z
Chemical Name:
3H-Pyrazol-3-one, 2-(2,6-dimethoxybenzoyl)-1,2-dihydro-5-methyl-
CAS Number:
144722-80-5
Molecular Formula:
C13H14N2O4
Molecular Weight:
262.2613
IUPAC Name:
2-(2,6-dimethoxybenzoyl)-5-methyl-1H-pyrazol-3-one
InChI:
InChI=1S/C13H14N2O4/c1-8-7-11(16)15(14-8)13(17)12-9(18-2)5-4-6-10(12)19-3/h4-7,14H,1-3H3
InChI Key:
HXXDDULPZIOXKL-UHFFFAOYSA-N
SMILES:
COc1cccc(c1C(=O)n1[nH]c(cc1=O)C)OC
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.265g/mol
Monoisotopic Mass:
262.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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