N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide

C25H29ClFN5OS — CID 19289459

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289459) has the molecular formula C25H29ClFN5OS and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
• PubChem CID: 19289459
• Molecular Formula: C25H29ClFN5OS
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
• SMILES: COc1cccc(CN2CCN(C(=S)Nc3c(C)nn(Cc4c(F)cccc4Cl)c3C)CC2)c1
• InChI: InChI=1S/C25H29ClFN5OS/c1-17-24(18(2)32(29-17)16-21-22(26)8-5-9-23(21)27)28-25(34)31-12-10-30(11-13-31)15-19-6-4-7-20(14-19)33-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,34)
• InChIKey: SPEVGLJSFWSHOH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 19289459) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is COc1cccc(CN2CCN(C(=S)Nc3c(C)nn(Cc4c(F)cccc4Cl)c3C)CC2)c1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?

The InChIKey is SPEVGLJSFWSHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5OS/c1-17-24(18(2)32(29-17)16-21-22(26)8-5-9-23(21)27)28-25(34)31-12-10-30(11-13-31)15-19-6-4-7-20(14-19)33-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,34).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 502.06 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).