N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline

C25H20N4 — CID 44542680

IUPACN-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline
SMILESc1ccc(CNc2ccccc2-c2cnc3n[nH]c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H20N4/c1-3-9-18(10-4-1)16-26-23-14-8-7-13-21(23)20-15-22-24(19-11-5-2-6-12-19)28-29-25(22)27-17-20/h1-15,17,26H,16H2,(H,27,28,29)
InChIKeyVNORHOXGOFNORN-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.90
Rot. Bonds5

About N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline

N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline (PubChem CID 44542680) has the molecular formula C25H20N4 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline.

Molecular Properties

Compound NameN-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline
PubChem CID44542680
Molecular FormulaC25H20N4
Molecular Weight376.46 g/mol
Exact Mass376.17
IUPAC NameN-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline
SMILESc1ccc(CNc2ccccc2-c2cnc3n[nH]c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H20N4/c1-3-9-18(10-4-1)16-26-23-14-8-7-13-21(23)20-15-22-24(19-11-5-2-6-12-19)28-29-25(22)27-17-20/h1-15,17,26H,16H2,(H,27,28,29)
InChIKeyVNORHOXGOFNORN-UHFFFAOYSA-N
XLogP5.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
The IUPAC name of N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline (CID 44542680) is N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline.
What is the SMILES notation for N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
The canonical SMILES for N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline is c1ccc(CNc2ccccc2-c2cnc3n[nH]c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
The InChIKey is VNORHOXGOFNORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4/c1-3-9-18(10-4-1)16-26-23-14-8-7-13-21(23)20-15-22-24(19-11-5-2-6-12-19)28-29-25(22)27-17-20/h1-15,17,26H,16H2,(H,27,28,29).
What are the key properties of N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline has a molecular weight of 376.46 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline is sourced from PubChem (CID 44542680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).