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

C29H36FN3O3S — CID 143965566

IUPAC(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NC(CCC)c2ccc(O)c(S(C)=O)c2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C26H28FN3O3S.C3H8/c1-5-8-22(17-9-14-24(31)25(15-17)34(4)33)29-26(32)20(6-2)21-16-28-30(23(21)7-3)19-12-10-18(27)11-13-19;1-3-2/h6-7,9-16,22,31H,3,5,8H2,1-2,4H3,(H,29,32);3H2,1-2H3/b20-6+;
InChIKeySHYDRDWNITTXQP-AWQYJPFXSA-N
MW525.69 g/mol
LogP6.57
Rot. Bonds9

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

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane (PubChem CID 143965566) has the molecular formula C29H36FN3O3S and a molecular weight of 525.69 g/mol. Its IUPAC name is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane.

Molecular Properties

Compound Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane
PubChem CID143965566
Molecular FormulaC29H36FN3O3S
Molecular Weight525.69 g/mol
Exact Mass525.25
IUPAC Name(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane
SMILESC=Cc1c(/C(=C\C)C(=O)NC(CCC)c2ccc(O)c(S(C)=O)c2)cnn1-c1ccc(F)cc1.CCC
InChIInChI=1S/C26H28FN3O3S.C3H8/c1-5-8-22(17-9-14-24(31)25(15-17)34(4)33)29-26(32)20(6-2)21-16-28-30(23(21)7-3)19-12-10-18(27)11-13-19;1-3-2/h6-7,9-16,22,31H,3,5,8H2,1-2,4H3,(H,29,32);3H2,1-2H3/b20-6+;
InChIKeySHYDRDWNITTXQP-AWQYJPFXSA-N
XLogP6.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.57
H-Bond Donors ≤ 52
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-methoxy-3-methylsulfinylphenyl)butyl]but-2-enamide
CID 143965671
(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
(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-[[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-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965368
(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
5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butyl]pyridine-3-sulfonic acid
CID 59278267

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane?
The IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane (CID 143965566) is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane.
What is the SMILES notation for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane?
The canonical SMILES for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane is C=Cc1c(/C(=C\C)C(=O)NC(CCC)c2ccc(O)c(S(C)=O)c2)cnn1-c1ccc(F)cc1.CCC.
What is the InChIKey of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane?
The InChIKey is SHYDRDWNITTXQP-AWQYJPFXSA-N. The full InChI is InChI=1S/C26H28FN3O3S.C3H8/c1-5-8-22(17-9-14-24(31)25(15-17)34(4)33)29-26(32)20(6-2)21-16-28-30(23(21)7-3)19-12-10-18(27)11-13-19;1-3-2/h6-7,9-16,22,31H,3,5,8H2,1-2,4H3,(H,29,32);3H2,1-2H3/b20-6+;.
What are the key properties of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane?
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane has a molecular weight of 525.69 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 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-hydroxy-3-methylsulfinylphenyl)butyl]but-2-enamide;propane is sourced from PubChem (CID 143965566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).