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Home > Nitro Compounds > 189368-81-8
189368-81-8 | Ethanone, 1-[4,5-dihydro-5-(3-nitrophenyl)-3-(4-nitrophenyl)-1H-pyrazol-1-yl]-
CAS No: 189368-81-8 Catalog No: AG002DL6 MDL No:
Product Description
Catalog Number:
AG002DL6
Chemical Name:
Ethanone, 1-[4,5-dihydro-5-(3-nitrophenyl)-3-(4-nitrophenyl)-1H-pyrazol-1-yl]-
CAS Number:
189368-81-8
Molecular Formula:
C17H14N4O5
Molecular Weight:
354.3169
IUPAC Name:
1-[3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
InChI:
InChI=1S/C17H14N4O5/c1-11(22)19-17(13-3-2-4-15(9-13)21(25)26)10-16(18-19)12-5-7-14(8-6-12)20(23)24/h2-9,17H,10H2,1H3
InChI Key:
QNUTYXNKSMSRLR-UHFFFAOYSA-N
SMILES:
CC(=O)N1N=C(CC1c1cccc(c1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.096g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.322g/mol
Monoisotopic Mass:
354.096g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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