3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile

C20H13ClFN5O2 — CID 90912515

IUPAC3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
SMILESCOc1ccc(Cc2n[nH]c3nnccc23)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H13ClFN5O2/c1-28-17-3-2-12(8-16-15-4-5-24-26-20(15)27-25-16)18(22)19(17)29-14-7-11(10-23)6-13(21)9-14/h2-7,9H,8H2,1H3,(H,25,26,27)
InChIKeyARMWLMVAAGPSIW-UHFFFAOYSA-N
MW409.81 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile

3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile (PubChem CID 90912515) has the molecular formula C20H13ClFN5O2 and a molecular weight of 409.81 g/mol. Its IUPAC name is 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
PubChem CID90912515
Molecular FormulaC20H13ClFN5O2
Molecular Weight409.81 g/mol
Exact Mass409.07
IUPAC Name3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
SMILESCOc1ccc(Cc2n[nH]c3nnccc23)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H13ClFN5O2/c1-28-17-3-2-12(8-16-15-4-5-24-26-20(15)27-25-16)18(22)19(17)29-14-7-11(10-23)6-13(21)9-14/h2-7,9H,8H2,1H3,(H,25,26,27)
InChIKeyARMWLMVAAGPSIW-UHFFFAOYSA-N
XLogP4.41
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792046
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69174673
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931249
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile
CID 25121987

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile (CID 90912515) is 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile is COc1ccc(Cc2n[nH]c3nnccc23)c(F)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile?
The InChIKey is ARMWLMVAAGPSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O2/c1-28-17-3-2-12(8-16-15-4-5-24-26-20(15)27-25-16)18(22)19(17)29-14-7-11(10-23)6-13(21)9-14/h2-7,9H,8H2,1H3,(H,25,26,27).
What are the key properties of 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile?
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile has a molecular weight of 409.81 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile is sourced from PubChem (CID 90912515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).