3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile

C19H12F3N3O2 — CID 18440014

IUPAC3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2C(F)(F)F)c1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)16-6-4-12(8-14-5-7-18(26)25-24-14)10-17(16)27-15-3-1-2-13(9-15)11-23/h1-7,9-10H,8H2,(H,25,26)
InChIKeyCPVVJLAXETYYCQ-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.04
Rot. Bonds4

About 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile

3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 18440014) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID18440014
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2C(F)(F)F)c1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)16-6-4-12(8-14-5-7-18(26)25-24-14)10-17(16)27-15-3-1-2-13(9-15)11-23/h1-7,9-10H,8H2,(H,25,26)
InChIKeyCPVVJLAXETYYCQ-UHFFFAOYSA-N
XLogP4.04
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986
methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate
CID 18440055
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
CID 18440104
3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931275
3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944613
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
3-[2-methyl-5-[(5-methyl-1,6-dihydropyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944669
3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931292
3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 58820126
4-(3-aminophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467623
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile (CID 18440014) is 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2C(F)(F)F)c1.
What is the InChIKey of 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is CPVVJLAXETYYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c20-19(21,22)16-6-4-12(8-14-5-7-18(26)25-24-14)10-17(16)27-15-3-1-2-13(9-15)11-23/h1-7,9-10H,8H2,(H,25,26).
What are the key properties of 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile?
3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 371.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 18440014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).