4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C25H21F6N5S-2 — CID 140780443

IUPAC4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1ccc(/C=C/c2cc(-c3cc(C(F)(F)F)n[n-]3)nc(-c3cc(C(F)(F)F)n[n-]3)c2)s1
InChIInChI=1S/C25H21F6N5S/c1-2-3-4-5-6-16-9-10-17(37-16)8-7-15-11-18(20-13-22(35-33-20)24(26,27)28)32-19(12-15)21-14-23(36-34-21)25(29,30)31/h7-14H,2-6H2,1H3/q-2/b8-7+
InChIKeyFYHRLEFKTZLGHI-BQYQJAHWSA-N
MW537.53 g/mol
LogP7.51
Rot. Bonds9

About 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780443) has the molecular formula C25H21F6N5S-2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780443
Molecular FormulaC25H21F6N5S-2
Molecular Weight537.53 g/mol
Exact Mass537.14
IUPAC Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1ccc(/C=C/c2cc(-c3cc(C(F)(F)F)n[n-]3)nc(-c3cc(C(F)(F)F)n[n-]3)c2)s1
InChIInChI=1S/C25H21F6N5S/c1-2-3-4-5-6-16-9-10-17(37-16)8-7-15-11-18(20-13-22(35-33-20)24(26,27)28)32-19(12-15)21-14-23(36-34-21)25(29,30)31/h7-14H,2-6H2,1H3/q-2/b8-7+
InChIKeyFYHRLEFKTZLGHI-BQYQJAHWSA-N
XLogP7.51
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093193
7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093194
Ferrocenyl(phenylmethyl)-3-trifluoromethyl-5-(2-thienyl)pyrazole
CID 156631138
2-[[3-[5-[(4-Fluoropiperidin-1-yl)methyl]thiophen-2-yl]pyrazol-1-yl]methyl]-3-methylpyridine
CID 31074939
2-[5-(2,5-Dimethylthiophen-3-yl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine
CID 56598258
2-[6-[2-(Trifluoromethyl)phenyl]pyridin-2-yl]-5-[5-[5-[6-[2-(trifluoromethyl)phenyl]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]thiophen-2-yl]-1,3,4-thiadiazole
CID 57668936
2-[6-[3-(Trifluoromethyl)phenyl]pyridin-2-yl]-5-[5-[5-[6-[3-(trifluoromethyl)phenyl]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]thiophen-2-yl]-1,3,4-thiadiazole
CID 57668938
2-[6-[4-(Trifluoromethyl)phenyl]pyridin-2-yl]-5-[5-[5-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]thiophen-2-yl]-1,3,4-thiadiazole
CID 57669006
1-Phenyl-5-(5-phenylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
CID 59632071
4-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline
CID 70180044
4-(5-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 70808059
2-[6-(2-Methylphenyl)-2-pyridinyl]-5-[5-[5-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophen-2-yl]-1,3,4-thiadiazole
CID 71047301

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780443) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCCCc1ccc(/C=C/c2cc(-c3cc(C(F)(F)F)n[n-]3)nc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.
What is the InChIKey of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is FYHRLEFKTZLGHI-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H21F6N5S/c1-2-3-4-5-6-16-9-10-17(37-16)8-7-15-11-18(20-13-22(35-33-20)24(26,27)28)32-19(12-15)21-14-23(36-34-21)25(29,30)31/h7-14H,2-6H2,1H3/q-2/b8-7+.
What are the key properties of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 537.53 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 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]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).