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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide
CID 841522
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1923948
4-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}thiomorpholine
CID 753141
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 891733
5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-1,5-diazacycloundecan-2-one
CID 110201380
1-(2-Methylpiperidyl)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 649724
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
2-[5-Methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 2256952
N-butyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 1877172
N-(4-methylpiperazin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide
CID 4770051
1-(methylsulfonyl)-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}piperidine-4-carboxamide
CID 17022949
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72841184

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).