1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C14H13F3N4O2 — CID 30860390

IUPAC1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1ncccc1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)10-4-1-2-5-11(10)20-13(23)18-8-9-21-12(22)6-3-7-19-21/h1-7H,8-9H2,(H2,18,20,23)
InChIKeySXYABPJHAPLQBF-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.08
Rot. Bonds4

About 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 30860390) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID30860390
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1ncccc1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)10-4-1-2-5-11(10)20-13(23)18-8-9-21-12(22)6-3-7-19-21/h1-7H,8-9H2,(H2,18,20,23)
InChIKeySXYABPJHAPLQBF-UHFFFAOYSA-N
XLogP2.08
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-ethyl-6-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyridazine-3-carboxamide
CID 24686914
1-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxamide
CID 2081748
3-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-YL)-1-[2-(trifluoromethyl)phenyl]urea
CID 16024804
2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2(3H)-yl)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 16031355
3-{2-[3-(4-Methylphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]ethyl}-1-[3-(trifluoromethyl)phenyl]urea
CID 25815881
1-(2,5-difluorophenyl)-3-(2-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)ethyl)urea
CID 25815917
1-(2,4-difluorophenyl)-3-(2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl)urea
CID 25816631
1-(3,4-Difluorophenyl)-3-[3-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)propyl]urea
CID 25882069
3-[3-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25882075
3-[3-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)propyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 25882077
1-(2,5-Difluorophenyl)-3-[3-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)propyl]urea
CID 25882081
3-{3-[3-(4-Methylphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}-1-[2-(trifluoromethyl)phenyl]urea
CID 25882168

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 30860390) is 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCn1ncccc1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is SXYABPJHAPLQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)10-4-1-2-5-11(10)20-13(23)18-8-9-21-12(22)6-3-7-19-21/h1-7H,8-9H2,(H2,18,20,23).
What are the key properties of 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 326.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 30860390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).