1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H17F3N6O2 — CID 58917270

About 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58917270) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 58917270
• Molecular Formula: C22H17F3N6O2
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.14
• IUPAC Name: 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1cc(-c2nccc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)n2)cn1
• InChI: InChI=1S/C22H17F3N6O2/c1-31-13-14(12-27-31)20-26-9-8-19(30-20)33-18-7-3-6-17(11-18)29-21(32)28-16-5-2-4-15(10-16)22(23,24)25/h2-13H,1H3,(H2,28,29,32)
• InChIKey: KDNGWDBYHJNZMV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58917270) is 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2nccc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)n2)cn1.

What is the InChIKey of 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KDNGWDBYHJNZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-31-13-14(12-27-31)20-26-9-8-19(30-20)33-18-7-3-6-17(11-18)29-21(32)28-16-5-2-4-15(10-16)22(23,24)25/h2-13H,1H3,(H2,28,29,32).

What are the key properties of 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 454.41 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58917270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).