3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H21F3N4O4 — CID 126743787

IUPAC3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C25H21F3N4O4/c1-15-22-20(16-2-4-17(5-3-16)31-10-12-35-13-11-31)14-21(24(33)34)29-23(22)32(30-15)18-6-8-19(9-7-18)36-25(26,27)28/h2-9,14H,10-13H2,1H3,(H,33,34)
InChIKeyMZKOZTXAKIDBEQ-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.83
Rot. Bonds5

About 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743787) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743787
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C25H21F3N4O4/c1-15-22-20(16-2-4-17(5-3-16)31-10-12-35-13-11-31)14-21(24(33)34)29-23(22)32(30-15)18-6-8-19(9-7-18)36-25(26,27)28/h2-9,14H,10-13H2,1H3,(H,33,34)
InChIKeyMZKOZTXAKIDBEQ-UHFFFAOYSA-N
XLogP4.83
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743787) is 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is MZKOZTXAKIDBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-15-22-20(16-2-4-17(5-3-16)31-10-12-35-13-11-31)14-21(24(33)34)29-23(22)32(30-15)18-6-8-19(9-7-18)36-25(26,27)28/h2-9,14H,10-13H2,1H3,(H,33,34).
What are the key properties of 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 498.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-morpholin-4-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).