2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol

C15H14ClFN2OS — CID 115832371

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
SMILESCc1nn(C)c(Cl)c1CC(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H14ClFN2OS/c1-8-11(15(16)19(2)18-8)7-12(20)14-5-9-3-4-10(17)6-13(9)21-14/h3-6,12,20H,7H2,1-2H3
InChIKeyIAPPAMZXTNTMCT-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.01
Rot. Bonds3

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol (PubChem CID 115832371) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
PubChem CID115832371
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
SMILESCc1nn(C)c(Cl)c1CC(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H14ClFN2OS/c1-8-11(15(16)19(2)18-8)7-12(20)14-5-9-3-4-10(17)6-13(9)21-14/h3-6,12,20H,7H2,1-2H3
InChIKeyIAPPAMZXTNTMCT-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol (CID 115832371) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol is Cc1nn(C)c(Cl)c1CC(O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol?
The InChIKey is IAPPAMZXTNTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c1-8-11(15(16)19(2)18-8)7-12(20)14-5-9-3-4-10(17)6-13(9)21-14/h3-6,12,20H,7H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol has a molecular weight of 324.81 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol is sourced from PubChem (CID 115832371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).