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

C20H16N6O3 — CID 91895700

IUPAC4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc32)c1
InChIInChI=1S/C20H16N6O3/c1-29-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(8-6-13)20(27)28/h2-9,11-12H,10H2,1H3,(H,27,28)/b25-23+
InChIKeyKQOOFFDFASQWBE-WJTDDFOZSA-N
MW388.39 g/mol
LogP3.81
Rot. Bonds6

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

4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (PubChem CID 91895700) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
PubChem CID91895700
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc32)c1
InChIInChI=1S/C20H16N6O3/c1-29-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(8-6-13)20(27)28/h2-9,11-12H,10H2,1H3,(H,27,28)/b25-23+
InChIKeyKQOOFFDFASQWBE-WJTDDFOZSA-N
XLogP3.81
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
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 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (CID 91895700) is 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc32)c1.
What is the InChIKey of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The InChIKey is KQOOFFDFASQWBE-WJTDDFOZSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-29-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(8-6-13)20(27)28/h2-9,11-12H,10H2,1H3,(H,27,28)/b25-23+.
What are the key properties of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid has a molecular weight of 388.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is sourced from PubChem (CID 91895700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).