1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

C21H14ClF3N6O2 — CID 58917121

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917121) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 58917121
• Molecular Formula: C21H14ClF3N6O2
• Molecular Weight: 474.83 g/mol
• Exact Mass: 474.08
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: O=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H14ClF3N6O2/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17/h1-11H,(H,28,31)(H2,29,30,32)
• InChIKey: PWWOWMCWCRLNOX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917121) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is PWWOWMCWCRLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17/h1-11H,(H,28,31)(H2,29,30,32).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 474.83 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).