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

C12H10F3N3O — CID 55167887

IUPAC3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1nccc1CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O/c1-18-8(2-3-17-18)6-16-12(19)7-4-9(13)11(15)10(14)5-7/h2-5H,6H2,1H3,(H,16,19)
InChIKeyXQIAAZWMSZRNIR-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.77
Rot. Bonds3

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

3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 55167887) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
PubChem CID55167887
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1nccc1CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O/c1-18-8(2-3-17-18)6-16-12(19)7-4-9(13)11(15)10(14)5-7/h2-5H,6H2,1H3,(H,16,19)
InChIKeyXQIAAZWMSZRNIR-UHFFFAOYSA-N
XLogP1.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.77
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-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 104693722
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
4-amino-3,5-dichloro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 82794631
3-bromo-5-chloro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 103826536
3,4,5-trimethoxy-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 30899209
3-methyl-4-(methylamino)-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63303526
4-amino-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 55205164
3-amino-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63304139
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
1,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19279664
3-[(2,4-difluorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292613
3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
CID 103429066

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide (CID 55167887) is 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide is Cn1nccc1CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is XQIAAZWMSZRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-18-8(2-3-17-18)6-16-12(19)7-4-9(13)11(15)10(14)5-7/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 269.23 g/mol, XLogP of 1.77, 3 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-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 55167887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).