N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C23H19ClF3N9O2S — CID 88571524

About N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88571524) has the molecular formula C23H19ClF3N9O2S and a molecular weight of 577.98 g/mol. Its IUPAC name is N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88571524
• Molecular Formula: C23H19ClF3N9O2S
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.10
• IUPAC Name: N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(C(N)=S)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C23H19ClF3N9O2S/c1-11-7-12(19(28)39)8-14(20(37)29-2)18(11)30-21(38)17-9-13(10-35-33-22(31-34-35)23(25,26)27)32-36(17)16-6-4-3-5-15(16)24/h3-9H,10H2,1-2H3,(H2,28,39)(H,29,37)(H,30,38)
• InChIKey: SCKCNKNSBAPEEH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88571524) is N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C(N)=S)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

What is the InChIKey of N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is SCKCNKNSBAPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N9O2S/c1-11-7-12(19(28)39)8-14(20(37)29-2)18(11)30-21(38)17-9-13(10-35-33-22(31-34-35)23(25,26)27)32-36(17)16-6-4-3-5-15(16)24/h3-9H,10H2,1-2H3,(H2,28,39)(H,29,37)(H,30,38).

What are the key properties of N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 577.98 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88571524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).