4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine

C21H24F3N3S — CID 140648751

IUPAC4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine
SMILESCCCCCCc1ccc(/C=C/c2ccnc(C3=CC(C(F)(F)F)NN3)c2)s1
InChIInChI=1S/C21H24F3N3S/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24/h7-14,20,26-27H,2-6H2,1H3/b8-7+
InChIKeyIBLVBQJOYJTFCH-BQYQJAHWSA-N
MW407.51 g/mol
LogP5.82
Rot. Bonds8

About 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine (PubChem CID 140648751) has the molecular formula C21H24F3N3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine
PubChem CID140648751
Molecular FormulaC21H24F3N3S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine
SMILESCCCCCCc1ccc(/C=C/c2ccnc(C3=CC(C(F)(F)F)NN3)c2)s1
InChIInChI=1S/C21H24F3N3S/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24/h7-14,20,26-27H,2-6H2,1H3/b8-7+
InChIKeyIBLVBQJOYJTFCH-BQYQJAHWSA-N
XLogP5.82
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine 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

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate
CID 153445630
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
CID 153445741
2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445663
[6-(aminomethyl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]methanamine
CID 144597145
2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
CID 11049619
4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687305
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
[(E)-1-[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445579
2-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 59141205
[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687443
[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687390
[(E)-2-[2,6-bis[4-[(Z)-3,3,3-trifluoro-1-formyloxyprop-1-en-2-yl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445760

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine (CID 140648751) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine is CCCCCCc1ccc(/C=C/c2ccnc(C3=CC(C(F)(F)F)NN3)c2)s1.
What is the InChIKey of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine?
The InChIKey is IBLVBQJOYJTFCH-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24F3N3S/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24/h7-14,20,26-27H,2-6H2,1H3/b8-7+.
What are the key properties of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine?
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine has a molecular weight of 407.51 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 140648751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).