(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide

C26H30N4OS — CID 143965264

IUPAC(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
SMILESC/C=C(/C(=O)NCc1cccc(SC)n1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C26H30N4OS/c1-6-18(3)15-24-23(17-28-30(24)21-13-11-19(4)12-14-21)22(7-2)26(31)27-16-20-9-8-10-25(29-20)32-5/h7-15,17H,6,16H2,1-5H3,(H,27,31)/b18-15+,22-7+
InChIKeyWKHHLCDQUHIEDA-NAXWOKHJSA-N
MW446.62 g/mol
LogP5.83
Rot. Bonds8

About (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide

(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide (PubChem CID 143965264) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
PubChem CID143965264
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
SMILESC/C=C(/C(=O)NCc1cccc(SC)n1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C26H30N4OS/c1-6-18(3)15-24-23(17-28-30(24)21-13-11-19(4)12-14-21)22(7-2)26(31)27-16-20-9-8-10-25(29-20)32-5/h7-15,17H,6,16H2,1-5H3,(H,27,31)/b18-15+,22-7+
InChIKeyWKHHLCDQUHIEDA-NAXWOKHJSA-N
XLogP5.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.83
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)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965234
ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate
CID 143965137
(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965252
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
CID 143965162
N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine
CID 143965327
(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
(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
5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361642
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965676
1-(4-fluorophenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361611
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(4-hydroxy-3-methylsulfanylphenyl)butyl]but-2-enamide
CID 143965349

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide?
The IUPAC name of (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) is (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide.
What is the SMILES notation for (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide?
The canonical SMILES for (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide is C/C=C(/C(=O)NCc1cccc(SC)n1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC.
What is the InChIKey of (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide?
The InChIKey is WKHHLCDQUHIEDA-NAXWOKHJSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-6-18(3)15-24-23(17-28-30(24)21-13-11-19(4)12-14-21)22(7-2)26(31)27-16-20-9-8-10-25(29-20)32-5/h7-15,17H,6,16H2,1-5H3,(H,27,31)/b18-15+,22-7+.
What are the key properties of (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide?
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide has a molecular weight of 446.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide is sourced from PubChem (CID 143965264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).