ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate

C16H20N6O2 — CID 3788405

IUPACethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1
InChIInChI=1S/C16H20N6O2/c1-3-24-16(23)13-9-19-15-12(10-20-21(15)2)14(13)18-5-4-7-22-8-6-17-11-22/h6,8-11H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyUAFPPQJTDRLTQO-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.84
Rot. Bonds7

About ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 3788405) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID3788405
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Nameethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1
InChIInChI=1S/C16H20N6O2/c1-3-24-16(23)13-9-19-15-12(10-20-21(15)2)14(13)18-5-4-7-22-8-6-17-11-22/h6,8-11H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyUAFPPQJTDRLTQO-UHFFFAOYSA-N
XLogP1.84
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 3788405) is ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1.
What is the InChIKey of ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is UAFPPQJTDRLTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-3-24-16(23)13-9-19-15-12(10-20-21(15)2)14(13)18-5-4-7-22-8-6-17-11-22/h6,8-11H,3-5,7H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 328.38 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 3788405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).