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Home > Nitro Compounds > 946387-04-8
946387-04-8 | 3-tert-butyl-4-[3-(4-nitrophenyl)prop-2-en-1-ylidene]-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CAS No: 946387-04-8 Catalog No: AG00ITBX MDL No:MFCD00170340
Product Description
Catalog Number:
AG00ITBX
Chemical Name:
3-tert-butyl-4-[3-(4-nitrophenyl)prop-2-en-1-ylidene]-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CAS Number:
946387-04-8
Molecular Formula:
C22H21N3O3
Molecular Weight:
375.4204
MDL Number:
MFCD00170340
IUPAC Name:
5-tert-butyl-4-[3-(4-nitrophenyl)prop-2-enylidene]-2-phenylpyrazol-3-one
InChI:
InChI=1S/C22H21N3O3/c1-22(2,3)20-19(21(26)24(23-20)17-9-5-4-6-10-17)11-7-8-16-12-14-18(15-13-16)25(27)28/h4-15H,1-3H3
InChI Key:
ZVLRRPQGJPIJSP-UHFFFAOYSA-N
SMILES:
O=C1N(N=C(C1=CC=Cc1ccc(cc1)[N+](=O)[O-])C(C)(C)C)c1ccccc1
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.158g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.428g/mol
Monoisotopic Mass:
375.158g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.3
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