3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide

C13H12F3N3O — CID 104693722

IUPAC3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
SMILESCn1nccc1CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12F3N3O/c1-19-9(3-5-18-19)2-4-17-13(20)8-6-10(14)12(16)11(15)7-8/h3,5-7H,2,4H2,1H3,(H,17,20)
InChIKeyXDNKFCUYTJBERB-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.81
Rot. Bonds4

About 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide

3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide (PubChem CID 104693722) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
PubChem CID104693722
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
SMILESCn1nccc1CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12F3N3O/c1-19-9(3-5-18-19)2-4-17-13(20)8-6-10(14)12(16)11(15)7-8/h3,5-7H,2,4H2,1H3,(H,17,20)
InChIKeyXDNKFCUYTJBERB-UHFFFAOYSA-N
XLogP1.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 55167887
1-methyl-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 104693382
3-amino-4-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004037
2-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridine-4-carboxamide
CID 104693681
2-amino-6-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridine-4-carboxamide
CID 104694768
5-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]thiophene-3-carboxamide
CID 104693664
3-amino-4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004100
2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-6-propylpyridine-4-carboxamide
CID 103005653
5-(3-hydroxyprop-1-ynyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]thiophene-3-carboxamide
CID 103010436
2,5-dihydroxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 107723981
4-methyl-N-[2-[2-(2-methylpyrazol-3-yl)ethylamino]ethyl]benzamide
CID 103000982
3-fluoro-5-[(2-imidazol-1-ylacetyl)amino]-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 176504765

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide?
The IUPAC name of 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide (CID 104693722) is 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide is Cn1nccc1CCNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide?
The InChIKey is XDNKFCUYTJBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-19-9(3-5-18-19)2-4-17-13(20)8-6-10(14)12(16)11(15)7-8/h3,5-7H,2,4H2,1H3,(H,17,20).
What are the key properties of 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide?
3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide has a molecular weight of 283.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 104693722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).