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

C22H28ClN7S — CID 19574537

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

4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19574537) has the molecular formula C22H28ClN7S and a molecular weight of 458.04 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19574537
• Molecular Formula: C22H28ClN7S
• Molecular Weight: 458.04 g/mol
• Exact Mass: 457.18
• IUPAC Name: 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: CCn1ncc(Cn2cc(NC(=S)N3CCN(Cc4ccccc4Cl)CC3)cn2)c1C
• InChI: InChI=1S/C22H28ClN7S/c1-3-30-17(2)19(12-25-30)15-29-16-20(13-24-29)26-22(31)28-10-8-27(9-11-28)14-18-6-4-5-7-21(18)23/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H,26,31)
• InChIKey: XUKDHNHBMVZOBR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 54.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.04
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19574537) is 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is CCn1ncc(Cn2cc(NC(=S)N3CCN(Cc4ccccc4Cl)CC3)cn2)c1C.

What is the InChIKey of 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The InChIKey is XUKDHNHBMVZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7S/c1-3-30-17(2)19(12-25-30)15-29-16-20(13-24-29)26-22(31)28-10-8-27(9-11-28)14-18-6-4-5-7-21(18)23/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H,26,31).

What are the key properties of 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 458.04 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).