1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol

C15H14F3N3OS — CID 166305539

IUPAC1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol
SMILESOC(CNCc1cn[nH]c1C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)14-10(7-20-21-14)6-19-8-11(22)13-5-9-3-1-2-4-12(9)23-13/h1-5,7,11,19,22H,6,8H2,(H,20,21)
InChIKeySDPTWTVXLAXAET-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.47
Rot. Bonds5

About 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol

1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol (PubChem CID 166305539) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol
PubChem CID166305539
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol
SMILESOC(CNCc1cn[nH]c1C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)14-10(7-20-21-14)6-19-8-11(22)13-5-9-3-1-2-4-12(9)23-13/h1-5,7,11,19,22H,6,8H2,(H,20,21)
InChIKeySDPTWTVXLAXAET-UHFFFAOYSA-N
XLogP3.47
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol (CID 166305539) is 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol is OC(CNCc1cn[nH]c1C(F)(F)F)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol?
The InChIKey is SDPTWTVXLAXAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c16-15(17,18)14-10(7-20-21-14)6-19-8-11(22)13-5-9-3-1-2-4-12(9)23-13/h1-5,7,11,19,22H,6,8H2,(H,20,21).
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol?
1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol has a molecular weight of 341.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol is sourced from PubChem (CID 166305539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).