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

C20H19N7O — CID 91895703

IUPAC[3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCCc1nn(-c2cccc(OC)c2)c2ncnc(/N=N/Cc3ccncc3)c12
InChIInChI=1S/C20H19N7O/c1-3-17-18-19(25-24-12-14-7-9-21-10-8-14)22-13-23-20(18)27(26-17)15-5-4-6-16(11-15)28-2/h4-11,13H,3,12H2,1-2H3/b25-24+
InChIKeyDWXYCYXIZSZNEH-OCOZRVBESA-N
MW373.42 g/mol
LogP4.07
Rot. Bonds6

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

[3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91895703) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91895703
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCCc1nn(-c2cccc(OC)c2)c2ncnc(/N=N/Cc3ccncc3)c12
InChIInChI=1S/C20H19N7O/c1-3-17-18-19(25-24-12-14-7-9-21-10-8-14)22-13-23-20(18)27(26-17)15-5-4-6-16(11-15)28-2/h4-11,13H,3,12H2,1-2H3/b25-24+
InChIKeyDWXYCYXIZSZNEH-OCOZRVBESA-N
XLogP4.07
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.07
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 [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (CID 91895703) is [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is CCc1nn(-c2cccc(OC)c2)c2ncnc(/N=N/Cc3ccncc3)c12.
What is the InChIKey of [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is DWXYCYXIZSZNEH-OCOZRVBESA-N. The full InChI is InChI=1S/C20H19N7O/c1-3-17-18-19(25-24-12-14-7-9-21-10-8-14)22-13-23-20(18)27(26-17)15-5-4-6-16(11-15)28-2/h4-11,13H,3,12H2,1-2H3/b25-24+.
What are the key properties of [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
[3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 373.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91895703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).