[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea

C13H11F3N4O2 — CID 14820823

IUPAC[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea
SMILESCc1cc(=O)c(NC(N)=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4O2/c1-7-5-10(21)11(18-12(17)22)19-20(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H3,17,18,19,22)
InChIKeyNQXRECBIIZQULG-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.05
Rot. Bonds2

About [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea

[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea (PubChem CID 14820823) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea.

Molecular Properties

Compound Name[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea
PubChem CID14820823
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea
SMILESCc1cc(=O)c(NC(N)=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4O2/c1-7-5-10(21)11(18-12(17)22)19-20(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H3,17,18,19,22)
InChIKeyNQXRECBIIZQULG-UHFFFAOYSA-N
XLogP2.05
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea?
The IUPAC name of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea (CID 14820823) is [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea.
What is the SMILES notation for [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea?
The canonical SMILES for [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea is Cc1cc(=O)c(NC(N)=O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea?
The InChIKey is NQXRECBIIZQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-7-5-10(21)11(18-12(17)22)19-20(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H3,17,18,19,22).
What are the key properties of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea?
[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea has a molecular weight of 312.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]urea is sourced from PubChem (CID 14820823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).