3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole

C16H17FN2S — CID 58852777

IUPAC3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole
SMILESCC(C)(C)C(F)n1ccc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C16H17FN2S/c1-16(2,3)15(17)19-9-8-12(18-19)14-10-11-6-4-5-7-13(11)20-14/h4-10,15H,1-3H3
InChIKeyRHQJPRFEURJJLW-UHFFFAOYSA-N
MW288.39 g/mol
LogP5.28
Rot. Bonds2

About 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole

3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole (PubChem CID 58852777) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole
PubChem CID58852777
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole
SMILESCC(C)(C)C(F)n1ccc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C16H17FN2S/c1-16(2,3)15(17)19-9-8-12(18-19)14-10-11-6-4-5-7-13(11)20-14/h4-10,15H,1-3H3
InChIKeyRHQJPRFEURJJLW-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole (CID 58852777) is 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole is CC(C)(C)C(F)n1ccc(-c2cc3ccccc3s2)n1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole?
The InChIKey is RHQJPRFEURJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-16(2,3)15(17)19-9-8-12(18-19)14-10-11-6-4-5-7-13(11)20-14/h4-10,15H,1-3H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole?
3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole has a molecular weight of 288.39 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole is sourced from PubChem (CID 58852777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).