1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea

C18H20ClF3N4S — CID 19334424

About 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea (PubChem CID 19334424) has the molecular formula C18H20ClF3N4S and a molecular weight of 416.90 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea
• PubChem CID: 19334424
• Molecular Formula: C18H20ClF3N4S
• Molecular Weight: 416.90 g/mol
• Exact Mass: 416.10
• IUPAC Name: 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea
• SMILES: Cc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1
• InChI: InChI=1S/C18H20ClF3N4S/c1-11-3-7-13(8-4-11)24-17(27)23-9-2-10-26-15(12-5-6-12)14(19)16(25-26)18(20,21)22/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H2,23,24,27)
• InChIKey: RXVWHALCSUDILJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.90
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea (CID 19334424) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea.

What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea?

The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1.

What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea?

The InChIKey is RXVWHALCSUDILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4S/c1-11-3-7-13(8-4-11)24-17(27)23-9-2-10-26-15(12-5-6-12)14(19)16(25-26)18(20,21)22/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H2,23,24,27).

What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea?

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea has a molecular weight of 416.90 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19334424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).