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

C20H19N7O3S — CID 91895695

IUPACN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NS(C)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C20H19N7O3S/c1-30-17-5-3-4-16(10-17)27-20-18(12-24-27)19(21-13-22-20)25-23-11-14-6-8-15(9-7-14)26-31(2,28)29/h3-10,12-13,26H,11H2,1-2H3/b25-23+
InChIKeyCQAIXNBYWFFTDD-WJTDDFOZSA-N
MW437.49 g/mol
LogP3.48
Rot. Bonds7

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

N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide (PubChem CID 91895695) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide
PubChem CID91895695
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC NameN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NS(C)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C20H19N7O3S/c1-30-17-5-3-4-16(10-17)27-20-18(12-24-27)19(21-13-22-20)25-23-11-14-6-8-15(9-7-14)26-31(2,28)29/h3-10,12-13,26H,11H2,1-2H3/b25-23+
InChIKeyCQAIXNBYWFFTDD-WJTDDFOZSA-N
XLogP3.48
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
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 N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide (CID 91895695) is N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(NS(C)(=O)=O)cc4)ncnc32)c1.
What is the InChIKey of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide?
The InChIKey is CQAIXNBYWFFTDD-WJTDDFOZSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-30-17-5-3-4-16(10-17)27-20-18(12-24-27)19(21-13-22-20)25-23-11-14-6-8-15(9-7-14)26-31(2,28)29/h3-10,12-13,26H,11H2,1-2H3/b25-23+.
What are the key properties of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide?
N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide has a molecular weight of 437.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91895695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).