[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene

C20H18N6O3S — CID 91020834

IUPAC[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4cccc(S(C)(=O)=O)c4)ncnc32)c1
InChIInChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3/b25-23+
InChIKeyNZBIDKMWCLSREQ-WJTDDFOZSA-N
MW422.47 g/mol
LogP3.51
Rot. Bonds6

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

[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene (PubChem CID 91020834) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene
PubChem CID91020834
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4cccc(S(C)(=O)=O)c4)ncnc32)c1
InChIInChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3/b25-23+
InChIKeyNZBIDKMWCLSREQ-WJTDDFOZSA-N
XLogP3.51
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene?
The IUPAC name of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene (CID 91020834) is [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene.
What is the SMILES notation for [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene?
The canonical SMILES for [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene is COc1cccc(-n2ncc3c(/N=N/Cc4cccc(S(C)(=O)=O)c4)ncnc32)c1.
What is the InChIKey of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene?
The InChIKey is NZBIDKMWCLSREQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3/b25-23+.
What are the key properties of [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene?
[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene has a molecular weight of 422.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-[(3-methylsulfonylphenyl)methyl]diazene is sourced from PubChem (CID 91020834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).