1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide

C13H17F3N4OS — CID 58078897

IUPAC1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C13H17F3N4OS/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22/h6,9H,2-5,7H2,1H3,(H2,17,22)
InChIKeyBMWKXOOJBWCONP-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.74
Rot. Bonds3

About 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide

1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide (PubChem CID 58078897) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide
PubChem CID58078897
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C13H17F3N4OS/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22/h6,9H,2-5,7H2,1H3,(H2,17,22)
InChIKeyBMWKXOOJBWCONP-UHFFFAOYSA-N
XLogP1.74
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide?
The IUPAC name of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide (CID 58078897) is 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide?
The canonical SMILES for 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=S)CC1.
What is the InChIKey of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide?
The InChIKey is BMWKXOOJBWCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22/h6,9H,2-5,7H2,1H3,(H2,17,22).
What are the key properties of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide?
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide has a molecular weight of 334.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide is sourced from PubChem (CID 58078897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).