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

C22H17F3N6O2 — CID 58917149

IUPAC1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)cn1
InChIInChI=1S/C22H17F3N6O2/c1-31-13-14(12-27-31)20-26-10-9-19(30-20)33-18-7-5-16(6-8-18)28-21(32)29-17-4-2-3-15(11-17)22(23,24)25/h2-13H,1H3,(H2,28,29,32)
InChIKeyMLOWPQZHVHJETM-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.33
Rot. Bonds5

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

1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58917149) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58917149
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)cn1
InChIInChI=1S/C22H17F3N6O2/c1-31-13-14(12-27-31)20-26-10-9-19(30-20)33-18-7-5-16(6-8-18)28-21(32)29-17-4-2-3-15(11-17)22(23,24)25/h2-13H,1H3,(H2,28,29,32)
InChIKeyMLOWPQZHVHJETM-UHFFFAOYSA-N
XLogP5.33
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58917149) is 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)cn1.
What is the InChIKey of 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MLOWPQZHVHJETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-31-13-14(12-27-31)20-26-10-9-19(30-20)33-18-7-5-16(6-8-18)28-21(32)29-17-4-2-3-15(11-17)22(23,24)25/h2-13H,1H3,(H2,28,29,32).
What are the key properties of 1-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[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-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58917149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).