(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane

C23H25BrFN3OS — CID 143965104

IUPAC(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NCc2ccc(Br)s2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C20H17BrFN3OS.C3H8/c1-3-16(20(26)23-11-15-9-10-19(21)27-15)17-12-24-25(18(17)4-2)14-7-5-13(22)6-8-14;1-3-2/h3-10,12H,2,11H2,1H3,(H,23,26);3H2,1-2H3/b16-3+;
InChIKeyGAMGTTWHIFECEN-LIXKLSGSSA-N
MW490.44 g/mol
LogP6.61
Rot. Bonds6

About (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane

(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane (PubChem CID 143965104) has the molecular formula C23H25BrFN3OS and a molecular weight of 490.44 g/mol. Its IUPAC name is (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane.

Molecular Properties

Compound Name(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
PubChem CID143965104
Molecular FormulaC23H25BrFN3OS
Molecular Weight490.44 g/mol
Exact Mass489.09
IUPAC Name(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NCc2ccc(Br)s2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C20H17BrFN3OS.C3H8/c1-3-16(20(26)23-11-15-9-10-19(21)27-15)17-12-24-25(18(17)4-2)14-7-5-13(22)6-8-14;1-3-2/h3-10,12H,2,11H2,1H3,(H,23,26);3H2,1-2H3/b16-3+;
InChIKeyGAMGTTWHIFECEN-LIXKLSGSSA-N
XLogP6.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965676
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965368
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide
CID 143965480
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfanylphenyl)butyl]but-2-enamide
CID 143965349
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(1-methylsulfinylpyrazol-3-yl)propyl]but-2-enamide
CID 143965606
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
CID 143965155
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane
CID 143965566
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1R)-1-[1-(4-methylphenyl)sulfinyl-4-methylsulfinylpyrrol-2-yl]propyl]but-2-enamide;propane
CID 143965696
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
CID 143965671
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
CID 143965264
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenoxy)acetamide
CID 32774847

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane?
The IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane (CID 143965104) is (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane.
What is the SMILES notation for (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane?
The canonical SMILES for (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane is C=Cc1c(/C(=C\C)C(=O)NCc2ccc(Br)s2)cnn1-c1ccc(F)cc1.CCC.
What is the InChIKey of (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane?
The InChIKey is GAMGTTWHIFECEN-LIXKLSGSSA-N. The full InChI is InChI=1S/C20H17BrFN3OS.C3H8/c1-3-16(20(26)23-11-15-9-10-19(21)27-15)17-12-24-25(18(17)4-2)14-7-5-13(22)6-8-14;1-3-2/h3-10,12H,2,11H2,1H3,(H,23,26);3H2,1-2H3/b16-3+;.
What are the key properties of (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane?
(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane has a molecular weight of 490.44 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane is sourced from PubChem (CID 143965104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).