4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C28H33N7S — CID 19291621

About 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19291621) has the molecular formula C28H33N7S and a molecular weight of 499.69 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19291621
• Molecular Formula: C28H33N7S
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.25
• IUPAC Name: 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Cc1ccc(Cn2cc(NC(=S)N3CCN(Cc4c(C)nn(-c5ccccc5)c4C)CC3)cn2)cc1
• InChI: InChI=1S/C28H33N7S/c1-21-9-11-24(12-10-21)18-34-19-25(17-29-34)30-28(36)33-15-13-32(14-16-33)20-27-22(2)31-35(23(27)3)26-7-5-4-6-8-26/h4-12,17,19H,13-16,18,20H2,1-3H3,(H,30,36)
• InChIKey: HDINNDODWFJYDO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 54.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	4.56
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19291621) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1ccc(Cn2cc(NC(=S)N3CCN(Cc4c(C)nn(-c5ccccc5)c4C)CC3)cn2)cc1.

What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The InChIKey is HDINNDODWFJYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7S/c1-21-9-11-24(12-10-21)18-34-19-25(17-29-34)30-28(36)33-15-13-32(14-16-33)20-27-22(2)31-35(23(27)3)26-7-5-4-6-8-26/h4-12,17,19H,13-16,18,20H2,1-3H3,(H,30,36).

What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 499.69 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).