ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate

C12H14BrN3O2 — CID 162358895

IUPACethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(Br)nn(C(C)C)c2c1
InChIInChI=1S/C12H14BrN3O2/c1-4-18-12(17)8-5-9-10(14-6-8)11(13)15-16(9)7(2)3/h5-7H,4H2,1-3H3
InChIKeyLYQKHPBTWQAQDD-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.95
Rot. Bonds3

About ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate

ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate (PubChem CID 162358895) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate
PubChem CID162358895
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Nameethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(Br)nn(C(C)C)c2c1
InChIInChI=1S/C12H14BrN3O2/c1-4-18-12(17)8-5-9-10(14-6-8)11(13)15-16(9)7(2)3/h5-7H,4H2,1-3H3
InChIKeyLYQKHPBTWQAQDD-UHFFFAOYSA-N
XLogP2.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-bromo-6-propan-2-yloxypyridine-3-carboxylate
CID 133062104
ethyl 5,6,7-trimethyl-8-phosphanylquinoline-3-carboxylate
CID 129276355
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162
ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate
CID 91142476
ethyl 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131389867
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 86703418
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 2-propan-2-yltriazole-4-carboxylate
CID 58356328
ethyl 8-ethoxyquinoline-3-carboxylate
CID 122362443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate (CID 162358895) is ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate is CCOC(=O)c1cnc2c(Br)nn(C(C)C)c2c1.
What is the InChIKey of ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate?
The InChIKey is LYQKHPBTWQAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-4-18-12(17)8-5-9-10(14-6-8)11(13)15-16(9)7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate?
ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate has a molecular weight of 312.17 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 162358895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).