[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene

C22H20N6O2 — CID 91223202

IUPAC[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene
SMILESC=CCOc1ccc(C/N=N/c2ncnc3c2cnn3-c2cccc(OC)c2)cc1
InChIInChI=1S/C22H20N6O2/c1-3-11-30-18-9-7-16(8-10-18)13-25-27-21-20-14-26-28(22(20)24-15-23-21)17-5-4-6-19(12-17)29-2/h3-10,12,14-15H,1,11,13H2,2H3/b27-25+
InChIKeyTUFQFUDQURCFLK-IMVLJIQESA-N
MW400.44 g/mol
LogP4.67
Rot. Bonds8

About [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene

[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene (PubChem CID 91223202) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene
PubChem CID91223202
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene
SMILESC=CCOc1ccc(C/N=N/c2ncnc3c2cnn3-c2cccc(OC)c2)cc1
InChIInChI=1S/C22H20N6O2/c1-3-11-30-18-9-7-16(8-10-18)13-25-27-21-20-14-26-28(22(20)24-15-23-21)17-5-4-6-19(12-17)29-2/h3-10,12,14-15H,1,11,13H2,2H3/b27-25+
InChIKeyTUFQFUDQURCFLK-IMVLJIQESA-N
XLogP4.67
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene?
The IUPAC name of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene (CID 91223202) is [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene.
What is the SMILES notation for [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene?
The canonical SMILES for [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene is C=CCOc1ccc(C/N=N/c2ncnc3c2cnn3-c2cccc(OC)c2)cc1.
What is the InChIKey of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene?
The InChIKey is TUFQFUDQURCFLK-IMVLJIQESA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-11-30-18-9-7-16(8-10-18)13-25-27-21-20-14-26-28(22(20)24-15-23-21)17-5-4-6-19(12-17)29-2/h3-10,12,14-15H,1,11,13H2,2H3/b27-25+.
What are the key properties of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene?
[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene has a molecular weight of 400.44 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(4-prop-2-enoxyphenyl)methyl]diazene is sourced from PubChem (CID 91223202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).