3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine

C18H13ClN4O2 — CID 59834332

IUPAC3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1ccc(Oc2ncc3c(-c4ccccc4Cl)[nH]nc3n2)cc1
InChIInChI=1S/C18H13ClN4O2/c1-24-11-6-8-12(9-7-11)25-18-20-10-14-16(22-23-17(14)21-18)13-4-2-3-5-15(13)19/h2-10H,1H3,(H,20,21,22,23)
InChIKeyQXPJHGBKOYINPF-UHFFFAOYSA-N
MW352.78 g/mol
LogP4.47
Rot. Bonds4

About 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine

3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59834332) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59834332
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1ccc(Oc2ncc3c(-c4ccccc4Cl)[nH]nc3n2)cc1
InChIInChI=1S/C18H13ClN4O2/c1-24-11-6-8-12(9-7-11)25-18-20-10-14-16(22-23-17(14)21-18)13-4-2-3-5-15(13)19/h2-10H,1H3,(H,20,21,22,23)
InChIKeyQXPJHGBKOYINPF-UHFFFAOYSA-N
XLogP4.47
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine (CID 59834332) is 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine is COc1ccc(Oc2ncc3c(-c4ccccc4Cl)[nH]nc3n2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is QXPJHGBKOYINPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-24-11-6-8-12(9-7-11)25-18-20-10-14-16(22-23-17(14)21-18)13-4-2-3-5-15(13)19/h2-10H,1H3,(H,20,21,22,23).
What are the key properties of 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 352.78 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(4-methoxyphenoxy)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59834332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).