6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine

C19H19N3 — CID 143241970

IUPAC6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine
SMILESC#Cc1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(C)c23)cc1
InChIInChI=1S/C19H19N3/c1-6-13-7-9-14(10-8-13)15-11-16(19(3,4)5)20-18-17(15)12(2)21-22-18/h1,7-11H,2-5H3,(H,20,21,22)
InChIKeyGRQPOSVGDWMAPE-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.21
Rot. Bonds1

About 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine

6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 143241970) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine
PubChem CID143241970
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine
SMILESC#Cc1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(C)c23)cc1
InChIInChI=1S/C19H19N3/c1-6-13-7-9-14(10-8-13)15-11-16(19(3,4)5)20-18-17(15)12(2)21-22-18/h1,7-11H,2-5H3,(H,20,21,22)
InChIKeyGRQPOSVGDWMAPE-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine (CID 143241970) is 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine is C#Cc1ccc(-c2cc(C(C)(C)C)nc3n[nH]c(C)c23)cc1.
What is the InChIKey of 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is GRQPOSVGDWMAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-6-13-7-9-14(10-8-13)15-11-16(19(3,4)5)20-18-17(15)12(2)21-22-18/h1,7-11H,2-5H3,(H,20,21,22).
What are the key properties of 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine?
6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 289.38 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-ethynylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 143241970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).