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

C19H14F2N6O — CID 91895692

IUPAC(3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(F)c(F)c4)ncnc32)c1
InChIInChI=1S/C19H14F2N6O/c1-28-14-4-2-3-13(8-14)27-19-15(10-25-27)18(22-11-23-19)26-24-9-12-5-6-16(20)17(21)7-12/h2-8,10-11H,9H2,1H3/b26-24+
InChIKeyJYUPTOZKBVJYPM-SHHOIMCASA-N
MW380.36 g/mol
LogP4.39
Rot. Bonds5

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

(3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene (PubChem CID 91895692) has the molecular formula C19H14F2N6O and a molecular weight of 380.36 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
PubChem CID91895692
Molecular FormulaC19H14F2N6O
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name(3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(F)c(F)c4)ncnc32)c1
InChIInChI=1S/C19H14F2N6O/c1-28-14-4-2-3-13(8-14)27-19-15(10-25-27)18(22-11-23-19)26-24-9-12-5-6-16(20)17(21)7-12/h2-8,10-11H,9H2,1H3/b26-24+
InChIKeyJYUPTOZKBVJYPM-SHHOIMCASA-N
XLogP4.39
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The IUPAC name of (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene (CID 91895692) is (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.
What is the SMILES notation for (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The canonical SMILES for (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(F)c(F)c4)ncnc32)c1.
What is the InChIKey of (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The InChIKey is JYUPTOZKBVJYPM-SHHOIMCASA-N. The full InChI is InChI=1S/C19H14F2N6O/c1-28-14-4-2-3-13(8-14)27-19-15(10-25-27)18(22-11-23-19)26-24-9-12-5-6-16(20)17(21)7-12/h2-8,10-11H,9H2,1H3/b26-24+.
What are the key properties of (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
(3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene has a molecular weight of 380.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene is sourced from PubChem (CID 91895692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).