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

C20H17FN6O2 — CID 91135738

IUPAC(3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(OC)c(F)c4)ncnc32)c1
InChIInChI=1S/C20H17FN6O2/c1-28-15-5-3-4-14(9-15)27-20-16(11-25-27)19(22-12-23-20)26-24-10-13-6-7-18(29-2)17(21)8-13/h3-9,11-12H,10H2,1-2H3/b26-24+
InChIKeyGGUIPIXAJFRLEI-SHHOIMCASA-N
MW392.39 g/mol
LogP4.26
Rot. Bonds6

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

(3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene (PubChem CID 91135738) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
PubChem CID91135738
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(OC)c(F)c4)ncnc32)c1
InChIInChI=1S/C20H17FN6O2/c1-28-15-5-3-4-14(9-15)27-20-16(11-25-27)19(22-12-23-20)26-24-10-13-6-7-18(29-2)17(21)8-13/h3-9,11-12H,10H2,1-2H3/b26-24+
InChIKeyGGUIPIXAJFRLEI-SHHOIMCASA-N
XLogP4.26
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
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 (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene (CID 91135738) is (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(OC)c(F)c4)ncnc32)c1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The InChIKey is GGUIPIXAJFRLEI-SHHOIMCASA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-28-15-5-3-4-14(9-15)27-20-16(11-25-27)19(22-12-23-20)26-24-10-13-6-7-18(29-2)17(21)8-13/h3-9,11-12H,10H2,1-2H3/b26-24+.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
(3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene has a molecular weight of 392.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene is sourced from PubChem (CID 91135738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).