3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile

C21H14ClFN4O3 — CID 58981767

IUPAC3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)n(CO)n3)c2F)c1
InChIInChI=1S/C21H14ClFN4O3/c1-12-5-16(26-27(11-28)21(12)29)8-14-3-4-18(22)20(19(14)23)30-17-7-13(10-24)6-15(9-17)25-2/h3-7,9,28H,8,11H2,1H3
InChIKeyUSFKURMABKVVQF-UHFFFAOYSA-N
MW424.82 g/mol
LogP4.10
Rot. Bonds5

About 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile

3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile (PubChem CID 58981767) has the molecular formula C21H14ClFN4O3 and a molecular weight of 424.82 g/mol. Its IUPAC name is 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
PubChem CID58981767
Molecular FormulaC21H14ClFN4O3
Molecular Weight424.82 g/mol
Exact Mass424.07
IUPAC Name3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)n(CO)n3)c2F)c1
InChIInChI=1S/C21H14ClFN4O3/c1-12-5-16(26-27(11-28)21(12)29)8-14-3-4-18(22)20(19(14)23)30-17-7-13(10-24)6-15(9-17)25-2/h3-7,9,28H,8,11H2,1H3
InChIKeyUSFKURMABKVVQF-UHFFFAOYSA-N
XLogP4.10
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092
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
4-[[3-[[4-chloro-3-(3-cyano-5-fluorophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976317
[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl pyridine-3-carboxylate
CID 44571561
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847545
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile?
The IUPAC name of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile (CID 58981767) is 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)n(CO)n3)c2F)c1.
What is the InChIKey of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile?
The InChIKey is USFKURMABKVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O3/c1-12-5-16(26-27(11-28)21(12)29)8-14-3-4-18(22)20(19(14)23)30-17-7-13(10-24)6-15(9-17)25-2/h3-7,9,28H,8,11H2,1H3.
What are the key properties of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile?
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile has a molecular weight of 424.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile is sourced from PubChem (CID 58981767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).