2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid

C10H13F3N2O2 — CID 71204609

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-7(9(16)17)15-6-5-8(14-15)10(11,12)13/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyAUFRTMCJTINIFU-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.72
Rot. Bonds5

About 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid

2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid (PubChem CID 71204609) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
PubChem CID71204609
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-7(9(16)17)15-6-5-8(14-15)10(11,12)13/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyAUFRTMCJTINIFU-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid (CID 71204609) is 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid is CCCCC(C(=O)O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
The InChIKey is AUFRTMCJTINIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-3-4-7(9(16)17)15-6-5-8(14-15)10(11,12)13/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid is sourced from PubChem (CID 71204609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).