5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid

C12H7FN2O2S — CID 115109826

IUPAC5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cccc(F)c3s2)[nH]n1
InChIInChI=1S/C12H7FN2O2S/c13-7-3-1-2-6-4-10(18-11(6)7)8-5-9(12(16)17)15-14-8/h1-5H,(H,14,15)(H,16,17)
InChIKeyXRZKBOIPGGUTIZ-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.13
Rot. Bonds2

About 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid

5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid (PubChem CID 115109826) has the molecular formula C12H7FN2O2S and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid
PubChem CID115109826
Molecular FormulaC12H7FN2O2S
Molecular Weight262.26 g/mol
Exact Mass262.02
IUPAC Name5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cccc(F)c3s2)[nH]n1
InChIInChI=1S/C12H7FN2O2S/c13-7-3-1-2-6-4-10(18-11(6)7)8-5-9(12(16)17)15-14-8/h1-5H,(H,14,15)(H,16,17)
InChIKeyXRZKBOIPGGUTIZ-UHFFFAOYSA-N
XLogP3.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-fluoro-1-benzothiophen-2-yl)pyridine-4-carboxylic acid
CID 115113761
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109861
2-(7-fluoro-1-benzothiophen-2-yl)pyridin-4-amine
CID 115113755
5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-3-carboxylic acid
CID 115109774
3-(7-fluoro-1-benzothiophen-2-yl)benzaldehyde
CID 122476770
5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109779
5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122477871
5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
CID 115109461
5-(2-aminoethyl)-1H-pyrazole-3-carboxylic acid
CID 58810628
1-[3-(7-fluoro-1-benzothiophen-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]ethanol
CID 22473931
5-[2-(4-fluoro-3-methylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
CID 82485491
5-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53223621

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid (CID 115109826) is 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3cccc(F)c3s2)[nH]n1.
What is the InChIKey of 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is XRZKBOIPGGUTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O2S/c13-7-3-1-2-6-4-10(18-11(6)7)8-5-9(12(16)17)15-14-8/h1-5H,(H,14,15)(H,16,17).
What are the key properties of 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid?
5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-1-benzothiophen-2-yl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115109826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).