ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C14H15ClIN3O3 — CID 86678158

IUPACethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2c1c(I)nn2C1CCCCO1
InChIInChI=1S/C14H15ClIN3O3/c1-2-21-14(20)8-7-9(15)17-13-11(8)12(16)18-19(13)10-5-3-4-6-22-10/h7,10H,2-6H2,1H3
InChIKeyMXAUVHHKZWIBGS-UHFFFAOYSA-N
MW435.65 g/mol
LogP3.57
Rot. Bonds3

About ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 86678158) has the molecular formula C14H15ClIN3O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID86678158
Molecular FormulaC14H15ClIN3O3
Molecular Weight435.65 g/mol
Exact Mass434.98
IUPAC Nameethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2c1c(I)nn2C1CCCCO1
InChIInChI=1S/C14H15ClIN3O3/c1-2-21-14(20)8-7-9(15)17-13-11(8)12(16)18-19(13)10-5-3-4-6-22-10/h7,10H,2-6H2,1H3
InChIKeyMXAUVHHKZWIBGS-UHFFFAOYSA-N
XLogP3.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-1H-pyrazolo(3,4-b)pyridine-4-carboxylate
CID 86678157
6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 89425251
methyl 6-chloro-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 131298296
Methyl 1-(2-chlorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-B]pyridine-4-carboxylate
CID 20855102
Ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 47154040
Ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 169206124
Ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 169206689
methyl 5-chloro-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 19587931
methyl 1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 19587772
2,2-Difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 166189718
2,2-Difluoroethyl 1-methylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 166291296
methyl 1-ethyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 19585664

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 86678158) is ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc2c1c(I)nn2C1CCCCO1.
What is the InChIKey of ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is MXAUVHHKZWIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3O3/c1-2-21-14(20)8-7-9(15)17-13-11(8)12(16)18-19(13)10-5-3-4-6-22-10/h7,10H,2-6H2,1H3.
What are the key properties of ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 435.65 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 86678158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).