4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C20H22F3N3OS — CID 126726165

IUPAC4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1ccc(-c2cc(OC)nc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C20H22F3N3OS/c1-3-4-5-6-7-14-8-9-17(28-14)13-10-15(24-19(11-13)27-2)16-12-18(26-25-16)20(21,22)23/h8-12H,3-7H2,1-2H3,(H,25,26)
InChIKeyYETOFISGRLOJST-UHFFFAOYSA-N
MW409.48 g/mol
LogP6.35
Rot. Bonds8

About 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126726165) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126726165
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1ccc(-c2cc(OC)nc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C20H22F3N3OS/c1-3-4-5-6-7-14-8-9-17(28-14)13-10-15(24-19(11-13)27-2)16-12-18(26-25-16)20(21,22)23/h8-12H,3-7H2,1-2H3,(H,25,26)
InChIKeyYETOFISGRLOJST-UHFFFAOYSA-N
XLogP6.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-{3-[(4-Methoxyphenyl)methyl]-1h-Pyrazol-5-Yl}-2,4-Dimethyl-1,3-Thiazole
CID 121595981
4-Methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine
CID 18924603
2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-4-carbonitrile
CID 54198200
(2S)-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]oxymethyl]-2-phenylpropan-1-amine
CID 68336627
2-(4-methylphenyl)-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]oxymethyl]ethanamine
CID 68336628
4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 70808063
2,6-dimethoxy-3-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridin-2-yl]pyridine
CID 124113005
4-(5-methoxythiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 126729676
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 129070440
4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 129070441
3-(4-Methoxyphenyl)-5-thiophen-2-yl-1-(trifluoromethyl)pyrazole
CID 140579491
4-(5-Hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 140780510

Frequently Asked Questions

What is the IUPAC name of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126726165) is 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCc1ccc(-c2cc(OC)nc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.
What is the InChIKey of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is YETOFISGRLOJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-3-4-5-6-7-14-8-9-17(28-14)13-10-15(24-19(11-13)27-2)16-12-18(26-25-16)20(21,22)23/h8-12H,3-7H2,1-2H3,(H,25,26).
What are the key properties of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 409.48 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126726165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).