2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid

C11H13F3N2O3 — CID 170631837

IUPAC2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)nn1C1CCCCO1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)8-5-7(6-10(17)18)16(15-8)9-3-1-2-4-19-9/h5,9H,1-4,6H2,(H,17,18)
InChIKeyZWIYBHGBNZGCHI-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.23
Rot. Bonds3

About 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid

2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid (PubChem CID 170631837) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
PubChem CID170631837
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)nn1C1CCCCO1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)8-5-7(6-10(17)18)16(15-8)9-3-1-2-4-19-9/h5,9H,1-4,6H2,(H,17,18)
InChIKeyZWIYBHGBNZGCHI-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid (CID 170631837) is 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)nn1C1CCCCO1.
What is the InChIKey of 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The InChIKey is ZWIYBHGBNZGCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c12-11(13,14)8-5-7(6-10(17)18)16(15-8)9-3-1-2-4-19-9/h5,9H,1-4,6H2,(H,17,18).
What are the key properties of 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid has a molecular weight of 278.23 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid is sourced from PubChem (CID 170631837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).