1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea

C13H17F3N4O3 — CID 146078322

IUPAC1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea
SMILESO=C(NCCn1nc(C(F)(F)F)ccc1=O)NC1CCOCC1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)10-1-2-11(21)20(19-10)6-5-17-12(22)18-9-3-7-23-8-4-9/h1-2,9H,3-8H2,(H2,17,18,22)
InChIKeyCCSCREQPUBDCGZ-UHFFFAOYSA-N
MW334.30 g/mol
LogP0.74
Rot. Bonds4

About 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea

1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea (PubChem CID 146078322) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea
PubChem CID146078322
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea
SMILESO=C(NCCn1nc(C(F)(F)F)ccc1=O)NC1CCOCC1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)10-1-2-11(21)20(19-10)6-5-17-12(22)18-9-3-7-23-8-4-9/h1-2,9H,3-8H2,(H2,17,18,22)
InChIKeyCCSCREQPUBDCGZ-UHFFFAOYSA-N
XLogP0.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea?
The IUPAC name of 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea (CID 146078322) is 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea is O=C(NCCn1nc(C(F)(F)F)ccc1=O)NC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea?
The InChIKey is CCSCREQPUBDCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c14-13(15,16)10-1-2-11(21)20(19-10)6-5-17-12(22)18-9-3-7-23-8-4-9/h1-2,9H,3-8H2,(H2,17,18,22).
What are the key properties of 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea?
1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea has a molecular weight of 334.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]urea is sourced from PubChem (CID 146078322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).