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

C13H11F3N2O3 — CID 43670348

IUPAC3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)11-4-5-18(17-11)6-7-21-10-3-1-2-9(8-10)12(19)20/h1-5,8H,6-7H2,(H,19,20)
InChIKeyXIRUQDHRBACCED-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.68
Rot. Bonds5

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

3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid (PubChem CID 43670348) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid
PubChem CID43670348
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)11-4-5-18(17-11)6-7-21-10-3-1-2-9(8-10)12(19)20/h1-5,8H,6-7H2,(H,19,20)
InChIKeyXIRUQDHRBACCED-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid (CID 43670348) is 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid is O=C(O)c1cccc(OCCn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid?
The InChIKey is XIRUQDHRBACCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)11-4-5-18(17-11)6-7-21-10-3-1-2-9(8-10)12(19)20/h1-5,8H,6-7H2,(H,19,20).
What are the key properties of 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid?
3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 43670348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).