[1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene

C19H17N7O — CID 91895682

IUPAC[1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCCOc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C19H17N7O/c1-2-27-16-5-3-4-15(10-16)26-19-17(12-24-26)18(21-13-22-19)25-23-11-14-6-8-20-9-7-14/h3-10,12-13H,2,11H2,1H3/b25-23+
InChIKeyHWRRCBZCWWJLQZ-WJTDDFOZSA-N
MW359.39 g/mol
LogP3.89
Rot. Bonds6

About [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene

[1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91895682) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91895682
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name[1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCCOc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C19H17N7O/c1-2-27-16-5-3-4-15(10-16)26-19-17(12-24-26)18(21-13-22-19)25-23-11-14-6-8-20-9-7-14/h3-10,12-13H,2,11H2,1H3/b25-23+
InChIKeyHWRRCBZCWWJLQZ-WJTDDFOZSA-N
XLogP3.89
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (CID 91895682) is [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is CCOc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is HWRRCBZCWWJLQZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C19H17N7O/c1-2-27-16-5-3-4-15(10-16)26-19-17(12-24-26)18(21-13-22-19)25-23-11-14-6-8-20-9-7-14/h3-10,12-13H,2,11H2,1H3/b25-23+.
What are the key properties of [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
[1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 359.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91895682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).