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

C20H23F3N4OS — CID 144731330

IUPAC1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol
SMILESCCCCCCc1ccc(C(O)Cc2cnc(-c3cc(C(F)(F)F)[nH]n3)nc2)s1
InChIInChI=1S/C20H23F3N4OS/c1-2-3-4-5-6-14-7-8-17(29-14)16(28)9-13-11-24-19(25-12-13)15-10-18(27-26-15)20(21,22)23/h7-8,10-12,16,28H,2-6,9H2,1H3,(H,26,27)
InChIKeyXVTIXZICPJEMJF-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.35
Rot. Bonds9

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

1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol (PubChem CID 144731330) has the molecular formula C20H23F3N4OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol
PubChem CID144731330
Molecular FormulaC20H23F3N4OS
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol
SMILESCCCCCCc1ccc(C(O)Cc2cnc(-c3cc(C(F)(F)F)[nH]n3)nc2)s1
InChIInChI=1S/C20H23F3N4OS/c1-2-3-4-5-6-14-7-8-17(29-14)16(28)9-13-11-24-19(25-12-13)15-10-18(27-26-15)20(21,22)23/h7-8,10-12,16,28H,2-6,9H2,1H3,(H,26,27)
InChIKeyXVTIXZICPJEMJF-UHFFFAOYSA-N
XLogP5.35
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol (CID 144731330) is 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol is CCCCCCc1ccc(C(O)Cc2cnc(-c3cc(C(F)(F)F)[nH]n3)nc2)s1.
What is the InChIKey of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol?
The InChIKey is XVTIXZICPJEMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4OS/c1-2-3-4-5-6-14-7-8-17(29-14)16(28)9-13-11-24-19(25-12-13)15-10-18(27-26-15)20(21,22)23/h7-8,10-12,16,28H,2-6,9H2,1H3,(H,26,27).
What are the key properties of 1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol?
1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-5-yl]ethanol has a molecular weight of 424.49 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 144731330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).