5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid

C12H11F3N2O2S — CID 22288410

IUPAC5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
SMILESCC(C)n1nc(C(F)(F)F)cc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C12H11F3N2O2S/c1-6(2)17-7(5-10(16-17)12(13,14)15)8-3-4-9(20-8)11(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyGBAOMHIBNWAYPV-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.91
Rot. Bonds3

About 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid

5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 22288410) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
PubChem CID22288410
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
SMILESCC(C)n1nc(C(F)(F)F)cc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C12H11F3N2O2S/c1-6(2)17-7(5-10(16-17)12(13,14)15)8-3-4-9(20-8)11(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyGBAOMHIBNWAYPV-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid (CID 22288410) is 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid is CC(C)n1nc(C(F)(F)F)cc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is GBAOMHIBNWAYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-6(2)17-7(5-10(16-17)12(13,14)15)8-3-4-9(20-8)11(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22288410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).