N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C25H27F4N5S — CID 19291495

About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 19291495) has the molecular formula C25H27F4N5S and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
• PubChem CID: 19291495
• Molecular Formula: C25H27F4N5S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
• SMILES: Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C25H27F4N5S/c1-17-23(18(2)34(31-17)16-19-6-8-22(26)9-7-19)30-24(35)33-12-10-32(11-13-33)15-20-4-3-5-21(14-20)25(27,28)29/h3-9,14H,10-13,15-16H2,1-2H3,(H,30,35)
• InChIKey: WRCRMBCKGQYYIS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?

The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 19291495) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?

The InChIKey is WRCRMBCKGQYYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5S/c1-17-23(18(2)34(31-17)16-19-6-8-22(26)9-7-19)30-24(35)33-12-10-32(11-13-33)15-20-4-3-5-21(14-20)25(27,28)29/h3-9,14H,10-13,15-16H2,1-2H3,(H,30,35).

What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 505.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).