ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate

C12H11N3O2 — CID 170471411

IUPACethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc2cn[nH]c2c1
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)5-3-4-9-6-10-11(13-7-9)8-14-15-10/h6-8H,2,5H2,1H3,(H,14,15)
InChIKeyGFJOBUYJPKZTOF-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.26
Rot. Bonds2

About ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate

ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate (PubChem CID 170471411) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
PubChem CID170471411
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Nameethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc2cn[nH]c2c1
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)5-3-4-9-6-10-11(13-7-9)8-14-15-10/h6-8H,2,5H2,1H3,(H,14,15)
InChIKeyGFJOBUYJPKZTOF-UHFFFAOYSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
ethyl 4-(1H-indazol-5-yl)but-3-ynoate
CID 170471387
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
CID 170470426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate (CID 170471411) is ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate is CCOC(=O)CC#Cc1cnc2cn[nH]c2c1.
What is the InChIKey of ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate?
The InChIKey is GFJOBUYJPKZTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-17-12(16)5-3-4-9-6-10-11(13-7-9)8-14-15-10/h6-8H,2,5H2,1H3,(H,14,15).
What are the key properties of ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate?
ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate has a molecular weight of 229.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate is sourced from PubChem (CID 170471411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).