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

C21H22F3N3S — CID 90306581

IUPAC4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C21H22F3N3S/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/h7-14H,2-6H2,1H3,(H,26,27)/b8-7+
InChIKeyWBXVVSSNWITCHK-BQYQJAHWSA-N
MW405.49 g/mol
LogP6.85
Rot. Bonds8

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

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 90306581) has the molecular formula C21H22F3N3S and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID90306581
Molecular FormulaC21H22F3N3S
Molecular Weight405.49 g/mol
Exact Mass405.15
IUPAC Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C21H22F3N3S/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/h7-14H,2-6H2,1H3,(H,26,27)/b8-7+
InChIKeyWBXVVSSNWITCHK-BQYQJAHWSA-N
XLogP6.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 90306581) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.
What is the InChIKey of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is WBXVVSSNWITCHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22F3N3S/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/h7-14H,2-6H2,1H3,(H,26,27)/b8-7+.
What are the key properties of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 405.49 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 90306581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).