1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C18H19N3O2 — CID 16778913

IUPAC1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2ncc3cc(C(=O)O)cnc32)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)15-6-4-12(5-7-15)11-21-16-13(10-20-21)8-14(9-19-16)17(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyHSHGNDWDWLZEBP-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.48
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 16778913) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID16778913
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2ncc3cc(C(=O)O)cnc32)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)15-6-4-12(5-7-15)11-21-16-13(10-20-21)8-14(9-19-16)17(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyHSHGNDWDWLZEBP-UHFFFAOYSA-N
XLogP3.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 16778913) is 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is CC(C)(C)c1ccc(Cn2ncc3cc(C(=O)O)cnc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is HSHGNDWDWLZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)15-6-4-12(5-7-15)11-21-16-13(10-20-21)8-14(9-19-16)17(22)23/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 16778913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).