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

C23H18F3N5O2 — CID 25242469

IUPAC1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccn2)cn1
InChIInChI=1S/C23H18F3N5O2/c1-31-14-15(13-28-31)21-12-20(9-10-27-21)33-19-7-5-17(6-8-19)29-22(32)30-18-4-2-3-16(11-18)23(24,25)26/h2-14H,1H3,(H2,29,30,32)
InChIKeyKOHRODOVXRJLSM-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.94
Rot. Bonds5

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

1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25242469) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25242469
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccn2)cn1
InChIInChI=1S/C23H18F3N5O2/c1-31-14-15(13-28-31)21-12-20(9-10-27-21)33-19-7-5-17(6-8-19)29-22(32)30-18-4-2-3-16(11-18)23(24,25)26/h2-14H,1H3,(H2,29,30,32)
InChIKeyKOHRODOVXRJLSM-UHFFFAOYSA-N
XLogP5.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25242469) is 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccn2)cn1.
What is the InChIKey of 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KOHRODOVXRJLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-31-14-15(13-28-31)21-12-20(9-10-27-21)33-19-7-5-17(6-8-19)29-22(32)30-18-4-2-3-16(11-18)23(24,25)26/h2-14H,1H3,(H2,29,30,32).
What are the key properties of 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 453.42 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25242469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).