2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid

C12H9F3N2O3 — CID 117125430

IUPAC2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Oc2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)9-3-1-2-4-10(9)20-8-5-16-17(6-8)7-11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyJNJBMEGBGCKAIL-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid

2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid (PubChem CID 117125430) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid
PubChem CID117125430
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Oc2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)9-3-1-2-4-10(9)20-8-5-16-17(6-8)7-11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyJNJBMEGBGCKAIL-UHFFFAOYSA-N
XLogP2.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid (CID 117125430) is 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(Oc2ccccc2C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?
The InChIKey is JNJBMEGBGCKAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)9-3-1-2-4-10(9)20-8-5-16-17(6-8)7-11(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?
2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid has a molecular weight of 286.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 117125430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).