3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C13H17F3N2O2 — CID 166694246

IUPAC3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)CCC1n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O2/c1-2-8-7-9(12(19)20)3-4-10(8)18-6-5-11(17-18)13(14,15)16/h5-6,8-10H,2-4,7H2,1H3,(H,19,20)
InChIKeyCMVMUIBSCAENNI-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.35
Rot. Bonds3

About 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 166694246) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID166694246
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)CCC1n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O2/c1-2-8-7-9(12(19)20)3-4-10(8)18-6-5-11(17-18)13(14,15)16/h5-6,8-10H,2-4,7H2,1H3,(H,19,20)
InChIKeyCMVMUIBSCAENNI-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 166694246) is 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CCC1CC(C(=O)O)CCC1n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CMVMUIBSCAENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-2-8-7-9(12(19)20)3-4-10(8)18-6-5-11(17-18)13(14,15)16/h5-6,8-10H,2-4,7H2,1H3,(H,19,20).
What are the key properties of 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166694246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).