5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid

C13H7F3N2O2S — CID 115109861

IUPAC5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccc(C(F)(F)F)cc3s2)[nH]n1
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-2-1-6-3-11(21-10(6)4-7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20)
InChIKeyFXBKJICWSSWTSA-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.01
Rot. Bonds2

About 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid

5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115109861) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID115109861
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccc(C(F)(F)F)cc3s2)[nH]n1
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-2-1-6-3-11(21-10(6)4-7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20)
InChIKeyFXBKJICWSSWTSA-UHFFFAOYSA-N
XLogP4.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid (CID 115109861) is 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3ccc(C(F)(F)F)cc3s2)[nH]n1.
What is the InChIKey of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is FXBKJICWSSWTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)7-2-1-6-3-11(21-10(6)4-7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20).
What are the key properties of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid?
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115109861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).