2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline

C20H12ClN5 — CID 71482681

IUPAC2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline
SMILESClc1ccc(-c2nn(-c3ccc4ccccc4n3)c3ncncc23)cc1
InChIInChI=1S/C20H12ClN5/c21-15-8-5-14(6-9-15)19-16-11-22-12-23-20(16)26(25-19)18-10-7-13-3-1-2-4-17(13)24-18/h1-12H
InChIKeyOOQKRYAUZWXDBW-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.68
Rot. Bonds2

About 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline

2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline (PubChem CID 71482681) has the molecular formula C20H12ClN5 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline
PubChem CID71482681
Molecular FormulaC20H12ClN5
Molecular Weight357.80 g/mol
Exact Mass357.08
IUPAC Name2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline
SMILESClc1ccc(-c2nn(-c3ccc4ccccc4n3)c3ncncc23)cc1
InChIInChI=1S/C20H12ClN5/c21-15-8-5-14(6-9-15)19-16-11-22-12-23-20(16)26(25-19)18-10-7-13-3-1-2-4-17(13)24-18/h1-12H
InChIKeyOOQKRYAUZWXDBW-UHFFFAOYSA-N
XLogP4.68
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline?
The IUPAC name of 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline (CID 71482681) is 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline?
The canonical SMILES for 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline is Clc1ccc(-c2nn(-c3ccc4ccccc4n3)c3ncncc23)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline?
The InChIKey is OOQKRYAUZWXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5/c21-15-8-5-14(6-9-15)19-16-11-22-12-23-20(16)26(25-19)18-10-7-13-3-1-2-4-17(13)24-18/h1-12H.
What are the key properties of 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline?
2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline has a molecular weight of 357.80 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline is sourced from PubChem (CID 71482681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).