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

C19H17N7O — CID 91895702

IUPAC[1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCOc1cccc(-n2nc(C)c3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C19H17N7O/c1-13-17-18(24-23-11-14-6-8-20-9-7-14)21-12-22-19(17)26(25-13)15-4-3-5-16(10-15)27-2/h3-10,12H,11H2,1-2H3/b24-23+
InChIKeyPYKKHXOLYPQKAT-WCWDXBQESA-N
MW359.39 g/mol
LogP3.81
Rot. Bonds5

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

[1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91895702) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91895702
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name[1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCOc1cccc(-n2nc(C)c3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C19H17N7O/c1-13-17-18(24-23-11-14-6-8-20-9-7-14)21-12-22-19(17)26(25-13)15-4-3-5-16(10-15)27-2/h3-10,12H,11H2,1-2H3/b24-23+
InChIKeyPYKKHXOLYPQKAT-WCWDXBQESA-N
XLogP3.81
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.81
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-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (CID 91895702) is [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is COc1cccc(-n2nc(C)c3c(/N=N/Cc4ccncc4)ncnc32)c1.
What is the InChIKey of [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is PYKKHXOLYPQKAT-WCWDXBQESA-N. The full InChI is InChI=1S/C19H17N7O/c1-13-17-18(24-23-11-14-6-8-20-9-7-14)21-12-22-19(17)26(25-13)15-4-3-5-16(10-15)27-2/h3-10,12H,11H2,1-2H3/b24-23+.
What are the key properties of [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
[1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 359.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91895702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).