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

C20H21F3N3OS- — CID 140780510

IUPAC4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1ccc(-c2cc(OC)nc(-c3cc(C(F)(F)F)n[n-]3)c2)s1
InChIInChI=1S/C20H21F3N3OS/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/q-1
InChIKeyHAAARERTNZHTGL-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.98
Rot. Bonds8

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

4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780510) has the molecular formula C20H21F3N3OS- and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780510
Molecular FormulaC20H21F3N3OS-
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC Name4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1ccc(-c2cc(OC)nc(-c3cc(C(F)(F)F)n[n-]3)c2)s1
InChIInChI=1S/C20H21F3N3OS/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/q-1
InChIKeyHAAARERTNZHTGL-UHFFFAOYSA-N
XLogP5.98
TPSA49.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.98
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780510) is 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCCCc1ccc(-c2cc(OC)nc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.
What is the InChIKey of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is HAAARERTNZHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N3OS/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/q-1.
What are the key properties of 4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-(5-hexylthiophen-2-yl)-2-methoxy-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 408.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).