3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C26H26N4O3 — CID 126743581

IUPAC3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12
InChIInChI=1S/C26H26N4O3/c1-17-24-22(18-8-10-19(11-9-18)29(2)20-12-14-33-15-13-20)16-23(26(31)32)27-25(24)30(28-17)21-6-4-3-5-7-21/h3-11,16,20H,12-15H2,1-2H3,(H,31,32)
InChIKeyUJZFDFLPALSEBP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.71
Rot. Bonds5

About 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743581) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743581
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12
InChIInChI=1S/C26H26N4O3/c1-17-24-22(18-8-10-19(11-9-18)29(2)20-12-14-33-15-13-20)16-23(26(31)32)27-25(24)30(28-17)21-6-4-3-5-7-21/h3-11,16,20H,12-15H2,1-2H3,(H,31,32)
InChIKeyUJZFDFLPALSEBP-UHFFFAOYSA-N
XLogP4.71
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743581) is 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12.
What is the InChIKey of 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is UJZFDFLPALSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-24-22(18-8-10-19(11-9-18)29(2)20-12-14-33-15-13-20)16-23(26(31)32)27-25(24)30(28-17)21-6-4-3-5-7-21/h3-11,16,20H,12-15H2,1-2H3,(H,31,32).
What are the key properties of 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[methyl(oxan-4-yl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).