3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline

C19H17N7O — CID 91412413

IUPAC3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4cccc(N)c4)ncnc32)c1
InChIInChI=1S/C19H17N7O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-9,11-12H,10,20H2,1H3/b25-23+
InChIKeySAYRDVNPGVTKEX-WJTDDFOZSA-N
MW359.39 g/mol
LogP3.69
Rot. Bonds5

About 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline

3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline (PubChem CID 91412413) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline.

Molecular Properties

Compound Name3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline
PubChem CID91412413
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4cccc(N)c4)ncnc32)c1
InChIInChI=1S/C19H17N7O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-9,11-12H,10,20H2,1H3/b25-23+
InChIKeySAYRDVNPGVTKEX-WJTDDFOZSA-N
XLogP3.69
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline?
The IUPAC name of 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline (CID 91412413) is 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline.
What is the SMILES notation for 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline?
The canonical SMILES for 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline is COc1cccc(-n2ncc3c(/N=N/Cc4cccc(N)c4)ncnc32)c1.
What is the InChIKey of 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline?
The InChIKey is SAYRDVNPGVTKEX-WJTDDFOZSA-N. The full InChI is InChI=1S/C19H17N7O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-9,11-12H,10,20H2,1H3/b25-23+.
What are the key properties of 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline?
3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline has a molecular weight of 359.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline is sourced from PubChem (CID 91412413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).