1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C19H19Cl2F3N6S — CID 19334230

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334230) has the molecular formula C19H19Cl2F3N6S and a molecular weight of 491.37 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
• PubChem CID: 19334230
• Molecular Formula: C19H19Cl2F3N6S
• Molecular Weight: 491.37 g/mol
• Exact Mass: 490.07
• IUPAC Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
• SMILES: Cc1cc(C(F)(F)F)nn1CCCNC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C19H19Cl2F3N6S/c1-12-7-17(19(22,23)24)28-30(12)6-2-5-25-18(31)27-15-9-26-29(11-15)10-13-3-4-14(20)8-16(13)21/h3-4,7-9,11H,2,5-6,10H2,1H3,(H2,25,27,31)
• InChIKey: XCVXKGHEAKSSGU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?

The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334230) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

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

The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1cc(C(F)(F)F)nn1CCCNC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is XCVXKGHEAKSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N6S/c1-12-7-17(19(22,23)24)28-30(12)6-2-5-25-18(31)27-15-9-26-29(11-15)10-13-3-4-14(20)8-16(13)21/h3-4,7-9,11H,2,5-6,10H2,1H3,(H2,25,27,31).

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 491.37 g/mol, XLogP of 5.14, 7 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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).