2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide

C11H16F3N3OS — CID 19566446

IUPAC2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
SMILESCc1cc(C(F)(F)F)nn1CC(C)C(=O)NCCS
InChIInChI=1S/C11H16F3N3OS/c1-7(10(18)15-3-4-19)6-17-8(2)5-9(16-17)11(12,13)14/h5,7,19H,3-4,6H2,1-2H3,(H,15,18)
InChIKeyPEJXZUUWPLWQQC-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.89
Rot. Bonds5

About 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide

2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide (PubChem CID 19566446) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
PubChem CID19566446
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
SMILESCc1cc(C(F)(F)F)nn1CC(C)C(=O)NCCS
InChIInChI=1S/C11H16F3N3OS/c1-7(10(18)15-3-4-19)6-17-8(2)5-9(16-17)11(12,13)14/h5,7,19H,3-4,6H2,1-2H3,(H,15,18)
InChIKeyPEJXZUUWPLWQQC-UHFFFAOYSA-N
XLogP1.89
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide (CID 19566446) is 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide is Cc1cc(C(F)(F)F)nn1CC(C)C(=O)NCCS.
What is the InChIKey of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
The InChIKey is PEJXZUUWPLWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-7(10(18)15-3-4-19)6-17-8(2)5-9(16-17)11(12,13)14/h5,7,19H,3-4,6H2,1-2H3,(H,15,18).
What are the key properties of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide has a molecular weight of 295.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 19566446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).