3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile

C19H13ClFN3O2 — CID 18440033

IUPAC3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1
InChIInChI=1S/C19H13ClFN3O2/c1-11-6-12(10-22)8-15(7-11)26-19-16(20)4-2-13(18(19)21)9-14-3-5-17(25)24-23-14/h2-8H,9H2,1H3,(H,24,25)
InChIKeyYNBYIXYWGDSYCN-UHFFFAOYSA-N
MW369.78 g/mol
LogP4.13
Rot. Bonds4

About 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile

3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile (PubChem CID 18440033) has the molecular formula C19H13ClFN3O2 and a molecular weight of 369.78 g/mol. Its IUPAC name is 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
PubChem CID18440033
Molecular FormulaC19H13ClFN3O2
Molecular Weight369.78 g/mol
Exact Mass369.07
IUPAC Name3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1
InChIInChI=1S/C19H13ClFN3O2/c1-11-6-12(10-22)8-15(7-11)26-19-16(20)4-2-13(18(19)21)9-14-3-5-17(25)24-23-14/h2-8H,9H2,1H3,(H,24,25)
InChIKeyYNBYIXYWGDSYCN-UHFFFAOYSA-N
XLogP4.13
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[[4-chloro-2-fluoro-3-(4-isocyanophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 58820060
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
CID 160823279
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
CID 69410455
CID 69410455
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid
CID 73159042
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
4-[[3-[[4-chloro-3-(3-cyano-5-fluorophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976317

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
The IUPAC name of 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile (CID 18440033) is 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile.
What is the SMILES notation for 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
The canonical SMILES for 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile is Cc1cc(C#N)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1.
What is the InChIKey of 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
The InChIKey is YNBYIXYWGDSYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2/c1-11-6-12(10-22)8-15(7-11)26-19-16(20)4-2-13(18(19)21)9-14-3-5-17(25)24-23-14/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile has a molecular weight of 369.78 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile is sourced from PubChem (CID 18440033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).