3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C27H28N4O3 — CID 126743926

IUPAC3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C27H28N4O3/c1-27(2,3)24-23-21(18-9-11-19(12-10-18)30-13-15-34-16-14-30)17-22(26(32)33)28-25(23)31(29-24)20-7-5-4-6-8-20/h4-12,17H,13-16H2,1-3H3,(H,32,33)
InChIKeyZHRKULVUAGUPSV-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.92
Rot. Bonds4

About 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743926) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743926
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C27H28N4O3/c1-27(2,3)24-23-21(18-9-11-19(12-10-18)30-13-15-34-16-14-30)17-22(26(32)33)28-25(23)31(29-24)20-7-5-4-6-8-20/h4-12,17H,13-16H2,1-3H3,(H,32,33)
InChIKeyZHRKULVUAGUPSV-UHFFFAOYSA-N
XLogP4.92
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743926) is 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)(C)c1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is ZHRKULVUAGUPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,3)24-23-21(18-9-11-19(12-10-18)30-13-15-34-16-14-30)17-22(26(32)33)28-25(23)31(29-24)20-7-5-4-6-8-20/h4-12,17H,13-16H2,1-3H3,(H,32,33).
What are the key properties of 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).