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333311-68-5 | 1-(4-chlorobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CAS No: 333311-68-5 Catalog No: AG00I6I9 MDL No:MFCD02732841
Product Description
Catalog Number:
AG00I6I9
Chemical Name:
1-(4-chlorobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CAS Number:
333311-68-5
Molecular Formula:
C12H12ClN3O2
Molecular Weight:
265.6956
MDL Number:
MFCD02732841
IUPAC Name:
1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
InChI:
InChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChI Key:
VANLIIHBSYLYJL-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Cn1nc(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.062g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
265.697g/mol
Monoisotopic Mass:
265.062g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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