6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one

C17H19N3O — CID 624592

IUPAC6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C17H19N3O/c1-11-10-13(17(2,3)4)18-15-14(11)16(21)20(19-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19)
InChIKeyVEBISTASNZQBAJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.32
Rot. Bonds1

About 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 624592) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID624592
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C17H19N3O/c1-11-10-13(17(2,3)4)18-15-14(11)16(21)20(19-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19)
InChIKeyVEBISTASNZQBAJ-UHFFFAOYSA-N
XLogP3.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 624592) is 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is VEBISTASNZQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-10-13(17(2,3)4)18-15-14(11)16(21)20(19-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19).
What are the key properties of 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 281.36 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 624592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).