1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C25H27FN6S — CID 19343544

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19343544) has the molecular formula C25H27FN6S and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19343544
• Molecular Formula: C25H27FN6S
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1c(C)nn(Cc2cccc(F)c2)c1C
• InChI: InChI=1S/C25H27FN6S/c1-16-23(18(3)31(29-16)14-20-9-6-5-7-10-20)27-25(33)28-24-17(2)30-32(19(24)4)15-21-11-8-12-22(26)13-21/h5-13H,14-15H2,1-4H3,(H2,27,28,33)
• InChIKey: CUXJSWZKQGPOHR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19343544) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1c(C)nn(Cc2cccc(F)c2)c1C.

What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The InChIKey is CUXJSWZKQGPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6S/c1-16-23(18(3)31(29-16)14-20-9-6-5-7-10-20)27-25(33)28-24-17(2)30-32(19(24)4)15-21-11-8-12-22(26)13-21/h5-13H,14-15H2,1-4H3,(H2,27,28,33).

What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 462.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19343544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).