6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid

C27H20FN3O3 — CID 118424708

IUPAC6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12
InChIInChI=1S/C27H20FN3O3/c1-17-25-23(27(32)33)15-24(19-9-11-20(28)12-10-19)29-26(25)31(30-17)16-18-7-13-22(14-8-18)34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,32,33)
InChIKeyJRHCWMGLWITZHO-UHFFFAOYSA-N
MW453.47 g/mol
LogP6.08
Rot. Bonds6

About 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 118424708) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID118424708
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12
InChIInChI=1S/C27H20FN3O3/c1-17-25-23(27(32)33)15-24(19-9-11-20(28)12-10-19)29-26(25)31(30-17)16-18-7-13-22(14-8-18)34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,32,33)
InChIKeyJRHCWMGLWITZHO-UHFFFAOYSA-N
XLogP6.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 118424708) is 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12.
What is the InChIKey of 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is JRHCWMGLWITZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c1-17-25-23(27(32)33)15-24(19-9-11-20(28)12-10-19)29-26(25)31(30-17)16-18-7-13-22(14-8-18)34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,32,33).
What are the key properties of 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118424708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).