butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate

C11H13N3O2 — CID 177060791

IUPACbutyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1cnc2nc[nH]c2c1
InChIInChI=1S/C11H13N3O2/c1-2-3-4-16-11(15)8-5-9-10(12-6-8)14-7-13-9/h5-7H,2-4H2,1H3,(H,12,13,14)
InChIKeyHIKSFJYIGDNYJK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.91
Rot. Bonds4

About butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate

butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 177060791) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namebutyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID177060791
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namebutyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1cnc2nc[nH]c2c1
InChIInChI=1S/C11H13N3O2/c1-2-3-4-16-11(15)8-5-9-10(12-6-8)14-7-13-9/h5-7H,2-4H2,1H3,(H,12,13,14)
InChIKeyHIKSFJYIGDNYJK-UHFFFAOYSA-N
XLogP1.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 1H-imidazo[4,5-b]pyridine-6-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

octyl 3H-benzimidazole-5-carboxylate
CID 149159122
butyl quinoline-3-carboxylate
CID 54753708
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
butyl 3-oxo-4H-quinoxaline-6-carboxylate
CID 130220799
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
butyl 1H-imidazole-5-carboxylate
CID 22988126
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate (CID 177060791) is butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate is CCCCOC(=O)c1cnc2nc[nH]c2c1.
What is the InChIKey of butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is HIKSFJYIGDNYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-4-16-11(15)8-5-9-10(12-6-8)14-7-13-9/h5-7H,2-4H2,1H3,(H,12,13,14).
What are the key properties of butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate?
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 177060791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).