4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C19H24F3N5S — CID 2208715

IUPAC4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCCn1ncc(CN2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C19H24F3N5S/c1-3-27-14(2)15(12-23-27)13-25-8-10-26(11-9-25)18(28)24-17-7-5-4-6-16(17)19(20,21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,24,28)
InChIKeyVPOPVBSUMDXZHZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.74
Rot. Bonds4

About 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2208715) has the molecular formula C19H24F3N5S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2208715
Molecular FormulaC19H24F3N5S
Molecular Weight411.50 g/mol
Exact Mass411.17
IUPAC Name4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCCn1ncc(CN2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C19H24F3N5S/c1-3-27-14(2)15(12-23-27)13-25-8-10-26(11-9-25)18(28)24-17-7-5-4-6-16(17)19(20,21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,24,28)
InChIKeyVPOPVBSUMDXZHZ-UHFFFAOYSA-N
XLogP3.74
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Imidazoline-2-ylmethyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-yl]aniline
CID 22493344
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
CID 118524339
N-[2-[3-(3-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155518732
N-[2-[3-(2-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155537511
N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155545623
N-[2-[3-(2,4-difluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155552451
N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155567758
5-[4-(4-Methyl-1-piperazinyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carboxamide
CID 4552721
N-[2-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 53527889
4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-(2-(trifluoromethyl)phenyl)piperidine-1-carboxamide
CID 71781240

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2208715) is 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is CCn1ncc(CN2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1C.
What is the InChIKey of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is VPOPVBSUMDXZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5S/c1-3-27-14(2)15(12-23-27)13-25-8-10-26(11-9-25)18(28)24-17-7-5-4-6-16(17)19(20,21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,24,28).
What are the key properties of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 411.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2208715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).