1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid

C12H10F3N3O3 — CID 162444687

IUPAC1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCOc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)9-3-10(6-16-5-9)21-2-1-18-7-8(4-17-18)11(19)20/h3-7H,1-2H2,(H,19,20)
InChIKeyDEIQORCTBYARDL-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.07
Rot. Bonds5

About 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid

1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid (PubChem CID 162444687) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid
PubChem CID162444687
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCOc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)9-3-10(6-16-5-9)21-2-1-18-7-8(4-17-18)11(19)20/h3-7H,1-2H2,(H,19,20)
InChIKeyDEIQORCTBYARDL-UHFFFAOYSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,3,3-trifluoropropoxy)pyridine-3-carboxylic acid
CID 64553523
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939493
1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]propyl]pyrazole-4-carboxylic acid
CID 137487702
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
CID 62728210
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
5-[(1-ethylpyrazol-4-yl)methoxy]pyridine-3-carboxylic acid
CID 63852192

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid (CID 162444687) is 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CCOc2cncc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is DEIQORCTBYARDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)9-3-10(6-16-5-9)21-2-1-18-7-8(4-17-18)11(19)20/h3-7H,1-2H2,(H,19,20).
What are the key properties of 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid?
1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 162444687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).