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

C22H17Cl2F3N6S — CID 19344361

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (PubChem CID 19344361) has the molecular formula C22H17Cl2F3N6S and a molecular weight of 525.39 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19344361
• Molecular Formula: C22H17Cl2F3N6S
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.06
• IUPAC Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
• SMILES: FC(F)(F)c1cccc(Cn2cc(NC(=S)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)cn2)c1
• InChI: InChI=1S/C22H17Cl2F3N6S/c23-17-5-4-15(20(24)7-17)11-33-13-19(9-29-33)31-21(34)30-18-8-28-32(12-18)10-14-2-1-3-16(6-14)22(25,26)27/h1-9,12-13H,10-11H2,(H2,30,31,34)
• InChIKey: VCPLTAWSTAYQDX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	6.31
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-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (CID 19344361) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is FC(F)(F)c1cccc(Cn2cc(NC(=S)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)cn2)c1.

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

The InChIKey is VCPLTAWSTAYQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N6S/c23-17-5-4-15(20(24)7-17)11-33-13-19(9-29-33)31-21(34)30-18-8-28-32(12-18)10-14-2-1-3-16(6-14)22(25,26)27/h1-9,12-13H,10-11H2,(H2,30,31,34).

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 525.39 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).