3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide

C15H16F3N3O — CID 90588560

IUPAC3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C15H16F3N3O/c1-10-3-4-12(9-11(10)2)14(22)19-6-8-21-7-5-13(20-21)15(16,17)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,22)
InChIKeyRDHXENQVTUZTGO-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.95
Rot. Bonds4

About 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide

3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide (PubChem CID 90588560) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
PubChem CID90588560
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C15H16F3N3O/c1-10-3-4-12(9-11(10)2)14(22)19-6-8-21-7-5-13(20-21)15(16,17)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,22)
InChIKeyRDHXENQVTUZTGO-UHFFFAOYSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide (CID 90588560) is 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide is Cc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
The InChIKey is RDHXENQVTUZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-10-3-4-12(9-11(10)2)14(22)19-6-8-21-7-5-13(20-21)15(16,17)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,22).
What are the key properties of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide has a molecular weight of 311.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).