1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea

C26H27F3N6S — CID 19405577

About 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea (PubChem CID 19405577) has the molecular formula C26H27F3N6S and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19405577
• Molecular Formula: C26H27F3N6S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)c1C
• InChI: InChI=1S/C26H27F3N6S/c1-16-8-5-6-10-21(16)15-35-19(4)24(18(3)32-35)31-25(36)30-23-12-17(2)34(33-23)14-20-9-7-11-22(13-20)26(27,28)29/h5-13H,14-15H2,1-4H3,(H2,30,31,33,36)
• InChIKey: RUYRLUWQXOXLDB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.24
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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea (CID 19405577) is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)c1C.

What is the InChIKey of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?

The InChIKey is RUYRLUWQXOXLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6S/c1-16-8-5-6-10-21(16)15-35-19(4)24(18(3)32-35)31-25(36)30-23-12-17(2)34(33-23)14-20-9-7-11-22(13-20)26(27,28)29/h5-13H,14-15H2,1-4H3,(H2,30,31,33,36).

What are the key properties of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea has a molecular weight of 512.61 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19405577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).