1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol

C21H24F3N3OS — CID 90306583

IUPAC1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol
SMILESCCCCCCc1ccc(C(O)Cc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C21H24F3N3OS/c1-2-3-4-5-6-15-7-8-19(29-15)18(28)12-14-9-10-25-16(11-14)17-13-20(27-26-17)21(22,23)24/h7-11,13,18,28H,2-6,12H2,1H3,(H,26,27)
InChIKeyVCWPZHATHNRKKB-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.95
Rot. Bonds9

About 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol

1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol (PubChem CID 90306583) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol
PubChem CID90306583
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol
SMILESCCCCCCc1ccc(C(O)Cc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1
InChIInChI=1S/C21H24F3N3OS/c1-2-3-4-5-6-15-7-8-19(29-15)18(28)12-14-9-10-25-16(11-14)17-13-20(27-26-17)21(22,23)24/h7-11,13,18,28H,2-6,12H2,1H3,(H,26,27)
InChIKeyVCWPZHATHNRKKB-UHFFFAOYSA-N
XLogP5.95
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol with MolForge

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Related Compounds

4-(5-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 70808059
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
2-pentyl-5-(trifluoromethyl)thiophene
CID 143267896
4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 153435306
4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 126725928
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 145155854

Frequently Asked Questions

What is the IUPAC name of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol?
The IUPAC name of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol (CID 90306583) is 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol.
What is the SMILES notation for 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol?
The canonical SMILES for 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol is CCCCCCc1ccc(C(O)Cc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.
What is the InChIKey of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol?
The InChIKey is VCWPZHATHNRKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-2-3-4-5-6-15-7-8-19(29-15)18(28)12-14-9-10-25-16(11-14)17-13-20(27-26-17)21(22,23)24/h7-11,13,18,28H,2-6,12H2,1H3,(H,26,27).
What are the key properties of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol?
1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol has a molecular weight of 423.50 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol is sourced from PubChem (CID 90306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).