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

C21H26ClN7S — CID 19291760

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291760) has the molecular formula C21H26ClN7S and a molecular weight of 444.01 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
• PubChem CID: 19291760
• Molecular Formula: C21H26ClN7S
• Molecular Weight: 444.01 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
• SMILES: Cc1nn(C)cc1CN1CCN(C(=S)Nc2ccn(Cc3ccccc3Cl)n2)CC1
• InChI: InChI=1S/C21H26ClN7S/c1-16-18(13-26(2)24-16)14-27-9-11-28(12-10-27)21(30)23-20-7-8-29(25-20)15-17-5-3-4-6-19(17)22/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,25,30)
• InChIKey: NESSBPKQWNEADV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 54.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.01
LogP ≤ 5	3.14
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 N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291760) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

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

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is Cc1nn(C)cc1CN1CCN(C(=S)Nc2ccn(Cc3ccccc3Cl)n2)CC1.

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

The InChIKey is NESSBPKQWNEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7S/c1-16-18(13-26(2)24-16)14-27-9-11-28(12-10-27)21(30)23-20-7-8-29(25-20)15-17-5-3-4-6-19(17)22/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,25,30).

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 444.01 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).