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Home > Nitro Compounds > 1024018-70-9
1024018-70-9 | 1-(3-nitro-4-{4-[5-(thiophen-2-yl)-1H-pyrazol-3-yl]piperidin-1-yl}phenyl)ethan-1-one
CAS No: 1024018-70-9 Catalog No: AG00IVY3 MDL No:MFCD05256356
Product Description
Catalog Number:
AG00IVY3
Chemical Name:
1-(3-nitro-4-{4-[5-(thiophen-2-yl)-1H-pyrazol-3-yl]piperidin-1-yl}phenyl)ethan-1-one
CAS Number:
1024018-70-9
Molecular Formula:
C20H20N4O3S
Molecular Weight:
396.4628
MDL Number:
MFCD05256356
IUPAC Name:
1-[3-nitro-4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]phenyl]ethanone
InChI:
InChI=1S/C20H20N4O3S/c1-13(25)15-4-5-18(19(11-15)24(26)27)23-8-6-14(7-9-23)16-12-17(22-21-16)20-3-2-10-28-20/h2-5,10-12,14H,6-9H2,1H3,(H,21,22)
InChI Key:
AEAFGRSEFWGDRW-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCC(CC1)c1n[nH]c(c1)c1cccs1)C(=O)C
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.126g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
396.465g/mol
Monoisotopic Mass:
396.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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