3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

C13H11F4N3O2 — CID 19340739

IUPAC3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(F)c1
InChIInChI=1S/C13H11F4N3O2/c14-10-3-1-2-9(4-10)12(21)19-11-5-18-20(6-11)8-22-7-13(15,16)17/h1-6H,7-8H2,(H,19,21)
InChIKeyLBFDXNHOVGKYMD-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.81
Rot. Bonds5

About 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340739) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340739
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(F)c1
InChIInChI=1S/C13H11F4N3O2/c14-10-3-1-2-9(4-10)12(21)19-11-5-18-20(6-11)8-22-7-13(15,16)17/h1-6H,7-8H2,(H,19,21)
InChIKeyLBFDXNHOVGKYMD-UHFFFAOYSA-N
XLogP2.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410971
3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340714
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340747
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340769
3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340710
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340670
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 19340762
N-[1-(ethoxymethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 19340648
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340739) is 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is LBFDXNHOVGKYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c14-10-3-1-2-9(4-10)12(21)19-11-5-18-20(6-11)8-22-7-13(15,16)17/h1-6H,7-8H2,(H,19,21).
What are the key properties of 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 317.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).