3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile

C19H11Cl2N5O2 — CID 42645111

IUPAC3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C19H11Cl2N5O2/c20-12-6-11(9-22)7-13(8-12)28-17-15(21)3-5-26(19(17)27)10-16-14-2-1-4-23-18(14)25-24-16/h1-8H,10H2,(H,23,24,25)
InChIKeyZSDYTNJSFLYICM-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.14
Rot. Bonds4

About 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile

3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 42645111) has the molecular formula C19H11Cl2N5O2 and a molecular weight of 412.24 g/mol. Its IUPAC name is 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID42645111
Molecular FormulaC19H11Cl2N5O2
Molecular Weight412.24 g/mol
Exact Mass411.03
IUPAC Name3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C19H11Cl2N5O2/c20-12-6-11(9-22)7-13(8-12)28-17-15(21)3-5-26(19(17)27)10-16-14-2-1-4-23-18(14)25-24-16/h1-8H,10H2,(H,23,24,25)
InChIKeyZSDYTNJSFLYICM-UHFFFAOYSA-N
XLogP4.14
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile (CID 42645111) is 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4ncccc34)c2=O)c1.
What is the InChIKey of 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is ZSDYTNJSFLYICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5O2/c20-12-6-11(9-22)7-13(8-12)28-17-15(21)3-5-26(19(17)27)10-16-14-2-1-4-23-18(14)25-24-16/h1-8H,10H2,(H,23,24,25).
What are the key properties of 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 412.24 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-chloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 42645111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).