2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid

C8H9F3N2O2 — CID 115514375

IUPAC2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)3-1-5-13-6(7(14)15)2-4-12-13/h2,4H,1,3,5H2,(H,14,15)
InChIKeyFNOLJEMZWVFWIN-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.92
Rot. Bonds4

About 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid

2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid (PubChem CID 115514375) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid
PubChem CID115514375
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)3-1-5-13-6(7(14)15)2-4-12-13/h2,4H,1,3,5H2,(H,14,15)
InChIKeyFNOLJEMZWVFWIN-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid?
The IUPAC name of 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid (CID 115514375) is 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid?
The InChIKey is FNOLJEMZWVFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)3-1-5-13-6(7(14)15)2-4-12-13/h2,4H,1,3,5H2,(H,14,15).
What are the key properties of 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid?
2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid has a molecular weight of 222.17 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 115514375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).