N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide

C22H21Cl2F2N5S — CID 19574446

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574446) has the molecular formula C22H21Cl2F2N5S and a molecular weight of 496.41 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide
• PubChem CID: 19574446
• Molecular Formula: C22H21Cl2F2N5S
• Molecular Weight: 496.41 g/mol
• Exact Mass: 495.09
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide
• SMILES: Fc1cccc(CN2CCN(C(=S)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)CC2)c1F
• InChI: InChI=1S/C22H21Cl2F2N5S/c23-17-4-2-5-18(24)16(17)14-31-8-7-20(28-31)27-22(32)30-11-9-29(10-12-30)13-15-3-1-6-19(25)21(15)26/h1-8H,9-14H2,(H,27,28,32)
• InChIKey: UMGGLJJHYICPMM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	5.03
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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide (CID 19574446) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide is Fc1cccc(CN2CCN(C(=S)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)CC2)c1F.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide?

The InChIKey is UMGGLJJHYICPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5S/c23-17-4-2-5-18(24)16(17)14-31-8-7-20(28-31)27-22(32)30-11-9-29(10-12-30)13-15-3-1-6-19(25)21(15)26/h1-8H,9-14H2,(H,27,28,32).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide?

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 496.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).