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

C13H11F3IN3O2 — CID 19340670

IUPAC2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1ccccc1I
InChIInChI=1S/C13H11F3IN3O2/c14-13(15,16)7-22-8-20-6-9(5-18-20)19-12(21)10-3-1-2-4-11(10)17/h1-6H,7-8H2,(H,19,21)
InChIKeyXZLKXBLIGXBOCZ-UHFFFAOYSA-N
MW425.15 g/mol
LogP3.28
Rot. Bonds5

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

2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340670) has the molecular formula C13H11F3IN3O2 and a molecular weight of 425.15 g/mol. Its IUPAC name is 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340670
Molecular FormulaC13H11F3IN3O2
Molecular Weight425.15 g/mol
Exact Mass424.98
IUPAC Name2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1ccccc1I
InChIInChI=1S/C13H11F3IN3O2/c14-13(15,16)7-22-8-20-6-9(5-18-20)19-12(21)10-3-1-2-4-11(10)17/h1-6H,7-8H2,(H,19,21)
InChIKeyXZLKXBLIGXBOCZ-UHFFFAOYSA-N
XLogP3.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410901
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
1-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 19474461
2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744832
3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19470410
3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340710
2-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340469
4,5-dibromo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 19340762
2-naphthalen-2-yloxy-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340669
4-chloro-1-ethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477423
4-chloro-1,5-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19266948

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340670) is 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is XZLKXBLIGXBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3IN3O2/c14-13(15,16)7-22-8-20-6-9(5-18-20)19-12(21)10-3-1-2-4-11(10)17/h1-6H,7-8H2,(H,19,21).
What are the key properties of 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 425.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).