1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea

C21H18ClF5N4O3 — CID 88995169

About 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea

1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea (PubChem CID 88995169) has the molecular formula C21H18ClF5N4O3 and a molecular weight of 504.84 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea
• PubChem CID: 88995169
• Molecular Formula: C21H18ClF5N4O3
• Molecular Weight: 504.84 g/mol
• Exact Mass: 504.10
• IUPAC Name: 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea
• SMILES: O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1ccc(COCCO)c(F)c1
• InChI: InChI=1S/C21H18ClF5N4O3/c22-16-8-14(3-4-17(16)23)31-15(9-19(30-31)21(25,26)27)10-28-20(33)29-13-2-1-12(18(24)7-13)11-34-6-5-32/h1-4,7-9,32H,5-6,10-11H2,(H2,28,29,33)
• InChIKey: XLJZRFYZVLPDIP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.84
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?

The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea (CID 88995169) is 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea.

What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?

The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1ccc(COCCO)c(F)c1.

What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?

The InChIKey is XLJZRFYZVLPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N4O3/c22-16-8-14(3-4-17(16)23)31-15(9-19(30-31)21(25,26)27)10-28-20(33)29-13-2-1-12(18(24)7-13)11-34-6-5-32/h1-4,7-9,32H,5-6,10-11H2,(H2,28,29,33).

What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?

1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea has a molecular weight of 504.84 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea is sourced from PubChem (CID 88995169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).