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Home > Nitro Compounds > 1024716-31-1
1024716-31-1 | (4Z)-3-tert-butyl-1-(4-nitrophenyl)-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one
CAS No: 1024716-31-1 Catalog No: AG00ITIN MDL No:MFCD01859639
Product Description
Catalog Number:
AG00ITIN
Chemical Name:
(4Z)-3-tert-butyl-1-(4-nitrophenyl)-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one
CAS Number:
1024716-31-1
Molecular Formula:
C18H17N3O3S
Molecular Weight:
355.4109
MDL Number:
MFCD01859639
IUPAC Name:
5-tert-butyl-2-(4-nitrophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
InChI:
InChI=1S/C18H17N3O3S/c1-18(2,3)16-15(11-14-5-4-10-25-14)17(22)20(19-16)12-6-8-13(9-7-12)21(23)24/h4-11H,1-3H3
InChI Key:
RDGUIFVWKLZGIS-UHFFFAOYSA-N
SMILES:
O=C1N(N=C(/C/1=C/c1cccs1)C(C)(C)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.099g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
355.412g/mol
Monoisotopic Mass:
355.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.3
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