N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

C22H22BrClFN5S — CID 19289528

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289528) has the molecular formula C22H22BrClFN5S and a molecular weight of 522.88 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
• PubChem CID: 19289528
• Molecular Formula: C22H22BrClFN5S
• Molecular Weight: 522.88 g/mol
• Exact Mass: 521.05
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
• SMILES: Fc1ccc(CN2CCN(C(=S)Nc3nn(Cc4ccccc4Cl)cc3Br)CC2)cc1
• InChI: InChI=1S/C22H22BrClFN5S/c23-19-15-30(14-17-3-1-2-4-20(17)24)27-21(19)26-22(31)29-11-9-28(10-12-29)13-16-5-7-18(25)8-6-16/h1-8,15H,9-14H2,(H,26,27,31)
• InChIKey: FMTVJOUMPYFTNL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.88
LogP ≤ 5	5.00
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19289528) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is Fc1ccc(CN2CCN(C(=S)Nc3nn(Cc4ccccc4Cl)cc3Br)CC2)cc1.

What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?

The InChIKey is FMTVJOUMPYFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClFN5S/c23-19-15-30(14-17-3-1-2-4-20(17)24)27-21(19)26-22(31)29-11-9-28(10-12-29)13-16-5-7-18(25)8-6-16/h1-8,15H,9-14H2,(H,26,27,31).

What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 522.88 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).