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Home > Nitro Compounds > 1006958-93-5
1006958-93-5 | 3,5-DIMETHYL-4-NITRO-1-(3-PHENOXYBENZYL)-1H-PYRAZOLE
CAS No: 1006958-93-5 Catalog No: AG01DUWL MDL No:MFCD08696344
Product Description
Catalog Number:
AG01DUWL
Chemical Name:
3,5-DIMETHYL-4-NITRO-1-(3-PHENOXYBENZYL)-1H-PYRAZOLE
CAS Number:
1006958-93-5
Molecular Formula:
C18H17N3O3
Molecular Weight:
323.3459
MDL Number:
MFCD08696344
IUPAC Name:
3,5-dimethyl-4-nitro-1-[(3-phenoxyphenyl)methyl]pyrazole
InChI:
InChI=1S/C18H17N3O3/c1-13-18(21(22)23)14(2)20(19-13)12-15-7-6-10-17(11-15)24-16-8-4-3-5-9-16/h3-11H,12H2,1-2H3
InChI Key:
YFUXUSJHZMKLQT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)nn(c1C)Cc1cccc(c1)Oc1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.127g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.352g/mol
Monoisotopic Mass:
323.127g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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