3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile

C20H12FN5O — CID 46220253

IUPAC3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nccc2-c2nn(-c3cccc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H12FN5O/c21-15-4-2-5-16(12-15)25-10-8-19(27)20(24-25)18-7-9-23-26(18)17-6-1-3-14(11-17)13-22/h1-12H
InChIKeyBWROFESIOCMRNM-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.10
Rot. Bonds3

About 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile

3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 46220253) has the molecular formula C20H12FN5O and a molecular weight of 357.35 g/mol. Its IUPAC name is 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID46220253
Molecular FormulaC20H12FN5O
Molecular Weight357.35 g/mol
Exact Mass357.10
IUPAC Name3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nccc2-c2nn(-c3cccc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H12FN5O/c21-15-4-2-5-16(12-15)25-10-8-19(27)20(24-25)18-7-9-23-26(18)17-6-1-3-14(11-17)13-22/h1-12H
InChIKeyBWROFESIOCMRNM-UHFFFAOYSA-N
XLogP3.10
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile (CID 46220253) is 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2nccc2-c2nn(-c3cccc(F)c3)ccc2=O)c1.
What is the InChIKey of 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is BWROFESIOCMRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN5O/c21-15-4-2-5-16(12-15)25-10-8-19(27)20(24-25)18-7-9-23-26(18)17-6-1-3-14(11-17)13-22/h1-12H.
What are the key properties of 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile?
3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 357.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(3-fluorophenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 46220253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).