1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea

C23H16ClF3N6O4 — CID 66550823

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea (PubChem CID 66550823) has the molecular formula C23H16ClF3N6O4 and a molecular weight of 532.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
• PubChem CID: 66550823
• Molecular Formula: C23H16ClF3N6O4
• Molecular Weight: 532.87 g/mol
• Exact Mass: 532.09
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
• SMILES: Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c([N+](=O)[O-])c3)ccn2)cn1
• InChI: InChI=1S/C23H16ClF3N6O4/c1-32-12-13(11-29-32)20-9-16(6-7-28-20)37-15-3-5-19(21(10-15)33(35)36)31-22(34)30-14-2-4-18(24)17(8-14)23(25,26)27/h2-12H,1H3,(H2,30,31,34)
• InChIKey: TUIGCWFPBQJAGX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea (CID 66550823) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c([N+](=O)[O-])c3)ccn2)cn1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea?

The InChIKey is TUIGCWFPBQJAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O4/c1-32-12-13(11-29-32)20-9-16(6-7-28-20)37-15-3-5-19(21(10-15)33(35)36)31-22(34)30-14-2-4-18(24)17(8-14)23(25,26)27/h2-12H,1H3,(H2,30,31,34).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea has a molecular weight of 532.87 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea is sourced from PubChem (CID 66550823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).