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

C19H10Cl3N5O2 — CID 42645114

IUPAC3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)c(Cl)cn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C19H10Cl3N5O2/c20-11-4-10(7-23)5-12(6-11)29-17-16(22)14(21)8-27(19(17)28)9-15-13-2-1-3-24-18(13)26-25-15/h1-6,8H,9H2,(H,24,25,26)
InChIKeyABOZXYNAPFTBHX-UHFFFAOYSA-N
MW446.68 g/mol
LogP4.79
Rot. Bonds4

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

3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 42645114) has the molecular formula C19H10Cl3N5O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID42645114
Molecular FormulaC19H10Cl3N5O2
Molecular Weight446.68 g/mol
Exact Mass444.99
IUPAC Name3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)c(Cl)cn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C19H10Cl3N5O2/c20-11-4-10(7-23)5-12(6-11)29-17-16(22)14(21)8-27(19(17)28)9-15-13-2-1-3-24-18(13)26-25-15/h1-6,8H,9H2,(H,24,25,26)
InChIKeyABOZXYNAPFTBHX-UHFFFAOYSA-N
XLogP4.79
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile (CID 42645114) is 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)c(Cl)cn(Cc3[nH]nc4ncccc34)c2=O)c1.
What is the InChIKey of 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is ABOZXYNAPFTBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3N5O2/c20-11-4-10(7-23)5-12(6-11)29-17-16(22)14(21)8-27(19(17)28)9-15-13-2-1-3-24-18(13)26-25-15/h1-6,8H,9H2,(H,24,25,26).
What are the key properties of 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 446.68 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4,5-dichloro-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 42645114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).