(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide

C27H31N3S — CID 143965162

IUPAC(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
SMILESC/C=C(/C(=S)NCc1ccc(C)cc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C27H31N3S/c1-6-19(3)16-26-25(18-29-30(26)23-14-10-21(5)11-15-23)24(7-2)27(31)28-17-22-12-8-20(4)9-13-22/h7-16,18H,6,17H2,1-5H3,(H,28,31)/b19-16+,24-7+
InChIKeyAITSJSBNXPXJEA-GZVAWDHVSA-N
MW429.63 g/mol
LogP6.82
Rot. Bonds7

About (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide

(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide (PubChem CID 143965162) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide.

Molecular Properties

Compound Name(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
PubChem CID143965162
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC Name(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
SMILESC/C=C(/C(=S)NCc1ccc(C)cc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C27H31N3S/c1-6-19(3)16-26-25(18-29-30(26)23-14-10-21(5)11-15-23)24(7-2)27(31)28-17-22-12-8-20(4)9-13-22/h7-16,18H,6,17H2,1-5H3,(H,28,31)/b19-16+,24-7+
InChIKeyAITSJSBNXPXJEA-GZVAWDHVSA-N
XLogP6.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
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-[[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
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)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
CID 143965264
(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-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
(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-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
1-(4-methylphenyl)-5-propan-2-yl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55607922
5-ethyl-1-(4-methylphenyl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 55576435
1-(4-methylphenyl)-5-propan-2-yl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55797748

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide?
The IUPAC name of (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide (CID 143965162) is (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide.
What is the SMILES notation for (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide?
The canonical SMILES for (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide is C/C=C(/C(=S)NCc1ccc(C)cc1)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-[(4-methylphenyl)methyl]but-2-enethioamide?
The InChIKey is AITSJSBNXPXJEA-GZVAWDHVSA-N. The full InChI is InChI=1S/C27H31N3S/c1-6-19(3)16-26-25(18-29-30(26)23-14-10-21(5)11-15-23)24(7-2)27(31)28-17-22-12-8-20(4)9-13-22/h7-16,18H,6,17H2,1-5H3,(H,28,31)/b19-16+,24-7+.
What are the key properties of (E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide?
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide has a molecular weight of 429.63 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-[(4-methylphenyl)methyl]but-2-enethioamide is sourced from PubChem (CID 143965162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).