1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C21H22ClF3N6S — CID 19334359

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334359) has the molecular formula C21H22ClF3N6S and a molecular weight of 482.96 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
• PubChem CID: 19334359
• Molecular Formula: C21H22ClF3N6S
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.13
• IUPAC Name: 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
• SMILES: FC(F)(F)c1cc(C2CC2)n(CCCNC(=S)Nc2ccn(Cc3ccccc3Cl)n2)n1
• InChI: InChI=1S/C21H22ClF3N6S/c22-16-5-2-1-4-15(16)13-30-11-8-19(29-30)27-20(32)26-9-3-10-31-17(14-6-7-14)12-18(28-31)21(23,24)25/h1-2,4-5,8,11-12,14H,3,6-7,9-10,13H2,(H2,26,27,29,32)
• InChIKey: UYRVJQJTDOJBGU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	5.05
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-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?

The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334359) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

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

The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is FC(F)(F)c1cc(C2CC2)n(CCCNC(=S)Nc2ccn(Cc3ccccc3Cl)n2)n1.

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

The InChIKey is UYRVJQJTDOJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6S/c22-16-5-2-1-4-15(16)13-30-11-8-19(29-30)27-20(32)26-9-3-10-31-17(14-6-7-14)12-18(28-31)21(23,24)25/h1-2,4-5,8,11-12,14H,3,6-7,9-10,13H2,(H2,26,27,29,32).

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

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 482.96 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).