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

C20H14ClN5O2 — CID 42644635

IUPAC3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccn(Cc2[nH]nc3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)
InChIKeyYMRUCOCNLHJFRC-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.79
Rot. Bonds4

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

3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 42644635) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID42644635
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC Name3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccn(Cc2[nH]nc3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)
InChIKeyYMRUCOCNLHJFRC-UHFFFAOYSA-N
XLogP3.79
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.79
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-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile (CID 42644635) is 3-chloro-5-[[4-methyl-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-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile is Cc1ccn(Cc2[nH]nc3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is YMRUCOCNLHJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25).
What are the key properties of 3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 391.82 g/mol, XLogP of 3.79, 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-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 42644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).