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

C19H22ClF3N4S — CID 19334453

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea (PubChem CID 19334453) has the molecular formula C19H22ClF3N4S and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea
• PubChem CID: 19334453
• Molecular Formula: C19H22ClF3N4S
• Molecular Weight: 430.93 g/mol
• Exact Mass: 430.12
• IUPAC Name: 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea
• SMILES: CCc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1
• InChI: InChI=1S/C19H22ClF3N4S/c1-2-12-4-8-14(9-5-12)25-18(28)24-10-3-11-27-16(13-6-7-13)15(20)17(26-27)19(21,22)23/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,24,25,28)
• InChIKey: ZZVBDFXFSXEHDQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.93
LogP ≤ 5	5.37
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-ethylphenyl)thiourea?

The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea (CID 19334453) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea.

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

The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea is CCc1ccc(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-ethylphenyl)thiourea?

The InChIKey is ZZVBDFXFSXEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4S/c1-2-12-4-8-14(9-5-12)25-18(28)24-10-3-11-27-16(13-6-7-13)15(20)17(26-27)19(21,22)23/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,24,25,28).

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-ethylphenyl)thiourea has a molecular weight of 430.93 g/mol, XLogP of 5.37, 7 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-ethylphenyl)thiourea is sourced from PubChem (CID 19334453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).