(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide

C27H30FN3O3S — CID 143965671

IUPAC(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
SMILESC=Cc1c(/C(=C\C)C(=O)NC(CCC)c2ccc(OC)c(S(C)=O)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3S/c1-6-9-23(18-10-15-25(34-4)26(16-18)35(5)33)30-27(32)21(7-2)22-17-29-31(24(22)8-3)20-13-11-19(28)12-14-20/h7-8,10-17,23H,3,6,9H2,1-2,4-5H3,(H,30,32)/b21-7+
InChIKeyBGAVOSSGEBOORC-QPSGOUHRSA-N
MW495.62 g/mol
LogP5.46
Rot. Bonds10

About (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide (PubChem CID 143965671) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
PubChem CID143965671
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
SMILESC=Cc1c(/C(=C\C)C(=O)NC(CCC)c2ccc(OC)c(S(C)=O)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3S/c1-6-9-23(18-10-15-25(34-4)26(16-18)35(5)33)30-27(32)21(7-2)22-17-29-31(24(22)8-3)20-13-11-19(28)12-14-20/h7-8,10-17,23H,3,6,9H2,1-2,4-5H3,(H,30,32)/b21-7+
InChIKeyBGAVOSSGEBOORC-QPSGOUHRSA-N
XLogP5.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane
CID 143965566
(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-[(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-[2-(methylamino)-6-methylsulfanyl-4-pyridinyl]ethyl]but-2-enamide;propane
CID 143965155
(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
CID 143965104
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
(2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine
CID 143965529
(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
(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
1-(4-fluorophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 46414979

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide?
The IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide (CID 143965671) is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide.
What is the SMILES notation for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide?
The canonical SMILES for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide is C=Cc1c(/C(=C\C)C(=O)NC(CCC)c2ccc(OC)c(S(C)=O)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide?
The InChIKey is BGAVOSSGEBOORC-QPSGOUHRSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-6-9-23(18-10-15-25(34-4)26(16-18)35(5)33)30-27(32)21(7-2)22-17-29-31(24(22)8-3)20-13-11-19(28)12-14-20/h7-8,10-17,23H,3,6,9H2,1-2,4-5H3,(H,30,32)/b21-7+.
What are the key properties of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide?
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide has a molecular weight of 495.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide is sourced from PubChem (CID 143965671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).