ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate

C11H13ClN3O2+ — CID 143062744

IUPACethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c[nH][n+]2CC)c1Cl
InChIInChI=1S/C11H12ClN3O2/c1-3-15-10-7(6-14-15)9(12)8(5-13-10)11(16)17-4-2/h5-6H,3-4H2,1-2H3/p+1
InChIKeyRCQMGWFLFNPCJC-UHFFFAOYSA-O
MW254.70 g/mol
LogP1.70
Rot. Bonds3

About ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate

ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate (PubChem CID 143062744) has the molecular formula C11H13ClN3O2+ and a molecular weight of 254.70 g/mol. Its IUPAC name is ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate
PubChem CID143062744
Molecular FormulaC11H13ClN3O2+
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Nameethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c[nH][n+]2CC)c1Cl
InChIInChI=1S/C11H12ClN3O2/c1-3-15-10-7(6-14-15)9(12)8(5-13-10)11(16)17-4-2/h5-6H,3-4H2,1-2H3/p+1
InChIKeyRCQMGWFLFNPCJC-UHFFFAOYSA-O
XLogP1.70
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 122442696
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ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate
CID 123583660
ethyl 4-chloro-7-hydroxyquinoline-3-carboxylate
CID 135735505
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 137466155
ethyl 4-chloro-6-propylquinoline-3-carboxylate
CID 30058351
ethyl 4-chloro-6-(dimethylamino)quinoline-3-carboxylate
CID 43617132
ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate (CID 143062744) is ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate is CCOC(=O)c1cnc2c(c[nH][n+]2CC)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate?
The InChIKey is RCQMGWFLFNPCJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12ClN3O2/c1-3-15-10-7(6-14-15)9(12)8(5-13-10)11(16)17-4-2/h5-6H,3-4H2,1-2H3/p+1.
What are the key properties of ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate?
ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate has a molecular weight of 254.70 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate is sourced from PubChem (CID 143062744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).