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

C17H12BrN7 — CID 91050334

IUPAC[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESBrc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C17H12BrN7/c18-13-2-1-3-14(8-13)25-17-15(10-23-25)16(20-11-21-17)24-22-9-12-4-6-19-7-5-12/h1-8,10-11H,9H2/b24-22+
InChIKeyDEVZPDQQUUFEDA-ZNTNEXAZSA-N
MW394.24 g/mol
LogP4.26
Rot. Bonds4

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

[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91050334) has the molecular formula C17H12BrN7 and a molecular weight of 394.24 g/mol. Its IUPAC name is [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91050334
Molecular FormulaC17H12BrN7
Molecular Weight394.24 g/mol
Exact Mass393.03
IUPAC Name[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESBrc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C17H12BrN7/c18-13-2-1-3-14(8-13)25-17-15(10-23-25)16(20-11-21-17)24-22-9-12-4-6-19-7-5-12/h1-8,10-11H,9H2/b24-22+
InChIKeyDEVZPDQQUUFEDA-ZNTNEXAZSA-N
XLogP4.26
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
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 [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (CID 91050334) is [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is Brc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1.
What is the InChIKey of [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is DEVZPDQQUUFEDA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C17H12BrN7/c18-13-2-1-3-14(8-13)25-17-15(10-23-25)16(20-11-21-17)24-22-9-12-4-6-19-7-5-12/h1-8,10-11H,9H2/b24-22+.
What are the key properties of [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 394.24 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91050334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).