4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde

C16H20N4O2 — CID 89263478

IUPAC4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde
SMILESO=CCCn1ncc2c(NC3CCCCC3)c(C=O)cnc21
InChIInChI=1S/C16H20N4O2/c21-8-4-7-20-16-14(10-18-20)15(12(11-22)9-17-16)19-13-5-2-1-3-6-13/h8-11,13H,1-7H2,(H,17,19)
InChIKeyISZBRFSRQLLRJF-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.58
Rot. Bonds6

About 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde

4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde (PubChem CID 89263478) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde
PubChem CID89263478
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde
SMILESO=CCCn1ncc2c(NC3CCCCC3)c(C=O)cnc21
InChIInChI=1S/C16H20N4O2/c21-8-4-7-20-16-14(10-18-20)15(12(11-22)9-17-16)19-13-5-2-1-3-6-13/h8-11,13H,1-7H2,(H,17,19)
InChIKeyISZBRFSRQLLRJF-UHFFFAOYSA-N
XLogP2.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde?
The IUPAC name of 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde (CID 89263478) is 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde?
The canonical SMILES for 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde is O=CCCn1ncc2c(NC3CCCCC3)c(C=O)cnc21.
What is the InChIKey of 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde?
The InChIKey is ISZBRFSRQLLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-8-4-7-20-16-14(10-18-20)15(12(11-22)9-17-16)19-13-5-2-1-3-6-13/h8-11,13H,1-7H2,(H,17,19).
What are the key properties of 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde?
4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde has a molecular weight of 300.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-1-(3-oxopropyl)pyrazolo[3,4-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 89263478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).