ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C13H16BrN3O2 — CID 86703418

IUPACethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)nc2c1c(C)nn2C(C)C
InChIInChI=1S/C13H16BrN3O2/c1-5-19-13(18)9-6-10(14)15-12-11(9)8(4)16-17(12)7(2)3/h6-7H,5H2,1-4H3
InChIKeyYXMKMUWNZGCBLM-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.26
Rot. Bonds3

About ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 86703418) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID86703418
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Nameethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)nc2c1c(C)nn2C(C)C
InChIInChI=1S/C13H16BrN3O2/c1-5-19-13(18)9-6-10(14)15-12-11(9)8(4)16-17(12)7(2)3/h6-7H,5H2,1-4H3
InChIKeyYXMKMUWNZGCBLM-UHFFFAOYSA-N
XLogP3.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 19619986
ethyl 6-bromo-3-methylpyridazine-4-carboxylate
CID 162520168
6-chloro-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 86677623
ethyl 6-chloro-1-iodophosphanyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 176566248
ethyl 6-bromo-2-chloro-3-(dimethoxymethyl)pyridine-4-carboxylate
CID 175975420
ethyl 1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 47008966
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate
CID 162358895
ethyl 3-bromo-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494463
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
N-[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]-3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 51570375

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 86703418) is ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(Br)nc2c1c(C)nn2C(C)C.
What is the InChIKey of ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is YXMKMUWNZGCBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-5-19-13(18)9-6-10(14)15-12-11(9)8(4)16-17(12)7(2)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 86703418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).