3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde

C17H17N3O2 — CID 135495848

IUPAC3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(C=O)cc12
InChIInChI=1S/C17H17N3O2/c1-17(2,3)14-13-9-11(10-21)16(22)18-15(13)20(19-14)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,18,22)
InChIKeyYBLCYZKVVSGECJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.82
Rot. Bonds2

About 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde

3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde (PubChem CID 135495848) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde
PubChem CID135495848
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(C=O)cc12
InChIInChI=1S/C17H17N3O2/c1-17(2,3)14-13-9-11(10-21)16(22)18-15(13)20(19-14)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,18,22)
InChIKeyYBLCYZKVVSGECJ-UHFFFAOYSA-N
XLogP2.82
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde?
The IUPAC name of 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde (CID 135495848) is 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde?
The canonical SMILES for 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde is CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(C=O)cc12.
What is the InChIKey of 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde?
The InChIKey is YBLCYZKVVSGECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-17(2,3)14-13-9-11(10-21)16(22)18-15(13)20(19-14)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,18,22).
What are the key properties of 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde?
3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde has a molecular weight of 295.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 135495848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).