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

C22H25F3N6S — CID 19334352

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

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19334352) has the molecular formula C22H25F3N6S and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19334352
• Molecular Formula: C22H25F3N6S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.18
• IUPAC Name: 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1ccc(Cn2cc(NC(=S)NCCCn3nc(C(F)(F)F)cc3C3CC3)cn2)cc1
• InChI: InChI=1S/C22H25F3N6S/c1-15-3-5-16(6-4-15)13-30-14-18(12-27-30)28-21(32)26-9-2-10-31-19(17-7-8-17)11-20(29-31)22(23,24)25/h3-6,11-12,14,17H,2,7-10,13H2,1H3,(H2,26,28,32)
• InChIKey: FVKIYIFWIRANKT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.71
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-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19334352) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccc(Cn2cc(NC(=S)NCCCn3nc(C(F)(F)F)cc3C3CC3)cn2)cc1.

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

The InChIKey is FVKIYIFWIRANKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6S/c1-15-3-5-16(6-4-15)13-30-14-18(12-27-30)28-21(32)26-9-2-10-31-19(17-7-8-17)11-20(29-31)22(23,24)25/h3-6,11-12,14,17H,2,7-10,13H2,1H3,(H2,26,28,32).

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

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 462.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19334352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).