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

C27H30FN7S — CID 19291631

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

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19291631) has the molecular formula C27H30FN7S and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19291631
• Molecular Formula: C27H30FN7S
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)CC1
• InChI: InChI=1S/C27H30FN7S/c1-20-26(21(2)35(31-20)25-6-4-3-5-7-25)19-32-12-14-33(15-13-32)27(36)30-24-16-29-34(18-24)17-22-8-10-23(28)11-9-22/h3-11,16,18H,12-15,17,19H2,1-2H3,(H,30,36)
• InChIKey: QSOVWFTXCXBXMW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 54.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.39
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-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19291631) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)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-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)CC1.

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

The InChIKey is QSOVWFTXCXBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7S/c1-20-26(21(2)35(31-20)25-6-4-3-5-7-25)19-32-12-14-33(15-13-32)27(36)30-24-16-29-34(18-24)17-22-8-10-23(28)11-9-22/h3-11,16,18H,12-15,17,19H2,1-2H3,(H,30,36).

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

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 503.65 g/mol, XLogP of 4.39, 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-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).