3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile

C20H12Cl2N4O — CID 57402424

IUPAC3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cc3[nH]nc4ncccc34)ccc2Cl)c1
InChIInChI=1S/C20H12Cl2N4O/c21-14-6-13(11-23)7-15(10-14)27-19-9-12(3-4-17(19)22)8-18-16-2-1-5-24-20(16)26-25-18/h1-7,9-10H,8H2,(H,24,25,26)
InChIKeyUMHXETHRMTWBPR-UHFFFAOYSA-N
MW395.25 g/mol
LogP5.52
Rot. Bonds4

About 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile

3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile (PubChem CID 57402424) has the molecular formula C20H12Cl2N4O and a molecular weight of 395.25 g/mol. Its IUPAC name is 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile
PubChem CID57402424
Molecular FormulaC20H12Cl2N4O
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cc3[nH]nc4ncccc34)ccc2Cl)c1
InChIInChI=1S/C20H12Cl2N4O/c21-14-6-13(11-23)7-15(10-14)27-19-9-12(3-4-17(19)22)8-18-16-2-1-5-24-20(16)26-25-18/h1-7,9-10H,8H2,(H,24,25,26)
InChIKeyUMHXETHRMTWBPR-UHFFFAOYSA-N
XLogP5.52
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile (CID 57402424) is 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2cc(Cc3[nH]nc4ncccc34)ccc2Cl)c1.
What is the InChIKey of 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile?
The InChIKey is UMHXETHRMTWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O/c21-14-6-13(11-23)7-15(10-14)27-19-9-12(3-4-17(19)22)8-18-16-2-1-5-24-20(16)26-25-18/h1-7,9-10H,8H2,(H,24,25,26).
What are the key properties of 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile?
3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile has a molecular weight of 395.25 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzonitrile is sourced from PubChem (CID 57402424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).