4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile

C21H12F3N5O2 — CID 59370146

IUPAC4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nccc2-c2nn(-c3cccc(OC(F)(F)F)c3)ccc2=O)cc1
InChIInChI=1S/C21H12F3N5O2/c22-21(23,24)31-17-3-1-2-16(12-17)28-11-9-19(30)20(27-28)18-8-10-26-29(18)15-6-4-14(13-25)5-7-15/h1-12H
InChIKeyAWCBCJKKEUDIDI-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.86
Rot. Bonds4

About 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile

4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 59370146) has the molecular formula C21H12F3N5O2 and a molecular weight of 423.35 g/mol. Its IUPAC name is 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID59370146
Molecular FormulaC21H12F3N5O2
Molecular Weight423.35 g/mol
Exact Mass423.09
IUPAC Name4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nccc2-c2nn(-c3cccc(OC(F)(F)F)c3)ccc2=O)cc1
InChIInChI=1S/C21H12F3N5O2/c22-21(23,24)31-17-3-1-2-16(12-17)28-11-9-19(30)20(27-28)18-8-10-26-29(18)15-6-4-14(13-25)5-7-15/h1-12H
InChIKeyAWCBCJKKEUDIDI-UHFFFAOYSA-N
XLogP3.86
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile (CID 59370146) is 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nccc2-c2nn(-c3cccc(OC(F)(F)F)c3)ccc2=O)cc1.
What is the InChIKey of 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is AWCBCJKKEUDIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5O2/c22-21(23,24)31-17-3-1-2-16(12-17)28-11-9-19(30)20(27-28)18-8-10-26-29(18)15-6-4-14(13-25)5-7-15/h1-12H.
What are the key properties of 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 423.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 59370146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).