[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene

C18H15N7O — CID 91895673

IUPAC[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene
SMILESCOc1cccc(-c2n[nH]c3c(/N=N/Cc4ccncc4)ncnc23)c1
InChIInChI=1S/C18H15N7O/c1-26-14-4-2-3-13(9-14)15-16-17(24-23-15)18(21-11-20-16)25-22-10-12-5-7-19-8-6-12/h2-9,11H,10H2,1H3,(H,23,24)/b25-22+
InChIKeyAAOVCUZTOYSLHK-YYDJUVGSSA-N
MW345.37 g/mol
LogP3.71
Rot. Bonds5

About [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene

[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91895673) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91895673
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene
SMILESCOc1cccc(-c2n[nH]c3c(/N=N/Cc4ccncc4)ncnc23)c1
InChIInChI=1S/C18H15N7O/c1-26-14-4-2-3-13(9-14)15-16-17(24-23-15)18(21-11-20-16)25-22-10-12-5-7-19-8-6-12/h2-9,11H,10H2,1H3,(H,23,24)/b25-22+
InChIKeyAAOVCUZTOYSLHK-YYDJUVGSSA-N
XLogP3.71
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene (CID 91895673) is [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene is COc1cccc(-c2n[nH]c3c(/N=N/Cc4ccncc4)ncnc23)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is AAOVCUZTOYSLHK-YYDJUVGSSA-N. The full InChI is InChI=1S/C18H15N7O/c1-26-14-4-2-3-13(9-14)15-16-17(24-23-15)18(21-11-20-16)25-22-10-12-5-7-19-8-6-12/h2-9,11H,10H2,1H3,(H,23,24)/b25-22+.
What are the key properties of [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene?
[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 345.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91895673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).