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

C10H14F3N3OS — CID 19563581

IUPAC3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)NCCS
InChIInChI=1S/C10H14F3N3OS/c1-7-6-8(10(11,12)13)15-16(7)4-2-9(17)14-3-5-18/h6,18H,2-5H2,1H3,(H,14,17)
InChIKeyPQWYOHYHUYIBES-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.65
Rot. Bonds5

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

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide (PubChem CID 19563581) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
PubChem CID19563581
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)NCCS
InChIInChI=1S/C10H14F3N3OS/c1-7-6-8(10(11,12)13)15-16(7)4-2-9(17)14-3-5-18/h6,18H,2-5H2,1H3,(H,14,17)
InChIKeyPQWYOHYHUYIBES-UHFFFAOYSA-N
XLogP1.65
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.65
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 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide (CID 19563581) is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide is Cc1cc(C(F)(F)F)nn1CCC(=O)NCCS.
What is the InChIKey of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
The InChIKey is PQWYOHYHUYIBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-7-6-8(10(11,12)13)15-16(7)4-2-9(17)14-3-5-18/h6,18H,2-5H2,1H3,(H,14,17).
What are the key properties of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide?
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide has a molecular weight of 281.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 19563581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).