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

C19H16N6O2 — CID 90791319

IUPAC4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(O)cc4)ncnc32)c1
InChIInChI=1S/C19H16N6O2/c1-27-16-4-2-3-14(9-16)25-19-17(11-23-25)18(20-12-21-19)24-22-10-13-5-7-15(26)8-6-13/h2-9,11-12,26H,10H2,1H3/b24-22+
InChIKeyUOFAAHAIMYKPOB-ZNTNEXAZSA-N
MW360.38 g/mol
LogP3.81
Rot. Bonds5

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

4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol (PubChem CID 90791319) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol
PubChem CID90791319
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(O)cc4)ncnc32)c1
InChIInChI=1S/C19H16N6O2/c1-27-16-4-2-3-14(9-16)25-19-17(11-23-25)18(20-12-21-19)24-22-10-13-5-7-15(26)8-6-13/h2-9,11-12,26H,10H2,1H3/b24-22+
InChIKeyUOFAAHAIMYKPOB-ZNTNEXAZSA-N
XLogP3.81
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
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]phenol?
The IUPAC name of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol (CID 90791319) is 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol.
What is the SMILES notation for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
The canonical SMILES for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(O)cc4)ncnc32)c1.
What is the InChIKey of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
The InChIKey is UOFAAHAIMYKPOB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-27-16-4-2-3-14(9-16)25-19-17(11-23-25)18(20-12-21-19)24-22-10-13-5-7-15(26)8-6-13/h2-9,11-12,26H,10H2,1H3/b24-22+.
What are the key properties of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenol has a molecular weight of 360.38 g/mol, XLogP of 3.81, 5 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]phenol is sourced from PubChem (CID 90791319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).