(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane

C26H31FN4O3S — CID 143965496

IUPAC(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NCc2cncc(S(=O)(=O)CC)c2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C23H23FN4O3S.C3H8/c1-4-20(21-15-27-28(22(21)5-2)18-9-7-17(24)8-10-18)23(29)26-13-16-11-19(14-25-12-16)32(30,31)6-3;1-3-2/h4-5,7-12,14-15H,2,6,13H2,1,3H3,(H,26,29);3H2,1-2H3/b20-4+;
InChIKeyUVESZHWMQMJVKG-QHZRUGQESA-N
MW498.62 g/mol
LogP4.98
Rot. Bonds8

About (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane (PubChem CID 143965496) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane.

Molecular Properties

Compound Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
PubChem CID143965496
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NCc2cncc(S(=O)(=O)CC)c2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C23H23FN4O3S.C3H8/c1-4-20(21-15-27-28(22(21)5-2)18-9-7-17(24)8-10-18)23(29)26-13-16-11-19(14-25-12-16)32(30,31)6-3;1-3-2/h4-5,7-12,14-15H,2,6,13H2,1,3H3,(H,26,29);3H2,1-2H3/b20-4+;
InChIKeyUVESZHWMQMJVKG-QHZRUGQESA-N
XLogP4.98
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
CID 143965104
(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
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965676
(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-[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-[1-(1-methylsulfinylpyrazol-3-yl)propyl]but-2-enamide
CID 143965606
(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
N-[1-(5-ethylsulfonyl-3-pyridinyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidenehept-2-enamide
CID 90866178
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
CID 143965671
(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965234

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane?
The IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane (CID 143965496) is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane.
What is the SMILES notation for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane?
The canonical SMILES for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane is C=Cc1c(/C(=C\C)C(=O)NCc2cncc(S(=O)(=O)CC)c2)cnn1-c1ccc(F)cc1.CCC.
What is the InChIKey of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane?
The InChIKey is UVESZHWMQMJVKG-QHZRUGQESA-N. The full InChI is InChI=1S/C23H23FN4O3S.C3H8/c1-4-20(21-15-27-28(22(21)5-2)18-9-7-17(24)8-10-18)23(29)26-13-16-11-19(14-25-12-16)32(30,31)6-3;1-3-2/h4-5,7-12,14-15H,2,6,13H2,1,3H3,(H,26,29);3H2,1-2H3/b20-4+;.
What are the key properties of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane?
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane has a molecular weight of 498.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane is sourced from PubChem (CID 143965496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).