5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid

C13H7F3N2O2S — CID 115109546

IUPAC5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-2-1-6-3-10(21-9(6)4-7)11-8(12(19)20)5-17-18-11/h1-5H,(H,17,18)(H,19,20)
InChIKeyPUDZECHGJNPOQA-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.01
Rot. Bonds2

About 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid

5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid (PubChem CID 115109546) 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-4-carboxylic acid.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
PubChem CID115109546
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-2-1-6-3-10(21-9(6)4-7)11-8(12(19)20)5-17-18-11/h1-5H,(H,17,18)(H,19,20)
InChIKeyPUDZECHGJNPOQA-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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Related Compounds

5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109861
5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
CID 115109461
5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
CID 83810706
6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid
CID 142727871
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine
CID 115109543
2-methyl-6-(trifluoromethyl)-1-benzothiophene
CID 20759987
2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 86645339
6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 87717800
2-[4-(trifluoromethyl)phenyl]-6H-thieno[2,3-d]pyridazin-7-one
CID 11666508
2-(3-methylbut-2-en-2-yl)-6-(trifluoromethyl)-1-benzothiophene
CID 139493187

Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid (CID 115109546) is 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is PUDZECHGJNPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)7-2-1-6-3-10(21-9(6)4-7)11-8(12(19)20)5-17-18-11/h1-5H,(H,17,18)(H,19,20).
What are the key properties of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid?
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-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-4-carboxylic acid is sourced from PubChem (CID 115109546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).