3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid

C10H7F3N2O2S — CID 63640899

IUPAC3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)7-1-3-15(14-7)5-6-2-4-18-8(6)9(16)17/h1-4H,5H2,(H,16,17)
InChIKeyKGRXYXVTOWJTRN-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.71
Rot. Bonds3

About 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid

3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 63640899) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID63640899
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)7-1-3-15(14-7)5-6-2-4-18-8(6)9(16)17/h1-4H,5H2,(H,16,17)
InChIKeyKGRXYXVTOWJTRN-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 63640899) is 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is KGRXYXVTOWJTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)7-1-3-15(14-7)5-6-2-4-18-8(6)9(16)17/h1-4H,5H2,(H,16,17).
What are the key properties of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).