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

C25H24N4O3 — CID 126743471

IUPAC3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(NC4CCOCC4)cc3)c12
InChIInChI=1S/C25H24N4O3/c1-16-23-21(17-7-9-18(10-8-17)26-19-11-13-32-14-12-19)15-22(25(30)31)27-24(23)29(28-16)20-5-3-2-4-6-20/h2-10,15,19,26H,11-14H2,1H3,(H,30,31)
InChIKeyYOZYVZRQLIYWPO-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.69
Rot. Bonds5

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

3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743471) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743471
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(NC4CCOCC4)cc3)c12
InChIInChI=1S/C25H24N4O3/c1-16-23-21(17-7-9-18(10-8-17)26-19-11-13-32-14-12-19)15-22(25(30)31)27-24(23)29(28-16)20-5-3-2-4-6-20/h2-10,15,19,26H,11-14H2,1H3,(H,30,31)
InChIKeyYOZYVZRQLIYWPO-UHFFFAOYSA-N
XLogP4.69
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743471) is 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(NC4CCOCC4)cc3)c12.
What is the InChIKey of 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is YOZYVZRQLIYWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-23-21(17-7-9-18(10-8-17)26-19-11-13-32-14-12-19)15-22(25(30)31)27-24(23)29(28-16)20-5-3-2-4-6-20/h2-10,15,19,26H,11-14H2,1H3,(H,30,31).
What are the key properties of 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).