[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid

C13H13BN4O2 — CID 90217850

IUPAC[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid
SMILESCCn1cnc2c(-c3cccc(B(O)O)c3)cnnc21
InChIInChI=1S/C13H13BN4O2/c1-2-18-8-15-12-11(7-16-17-13(12)18)9-4-3-5-10(6-9)14(19)20/h3-8,19-20H,2H2,1H3
InChIKeyUNNQFGPXPKGMRH-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.19
Rot. Bonds3

About [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid

[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid (PubChem CID 90217850) has the molecular formula C13H13BN4O2 and a molecular weight of 268.08 g/mol. Its IUPAC name is [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid
PubChem CID90217850
Molecular FormulaC13H13BN4O2
Molecular Weight268.08 g/mol
Exact Mass268.11
IUPAC Name[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid
SMILESCCn1cnc2c(-c3cccc(B(O)O)c3)cnnc21
InChIInChI=1S/C13H13BN4O2/c1-2-18-8-15-12-11(7-16-17-13(12)18)9-4-3-5-10(6-9)14(19)20/h3-8,19-20H,2H2,1H3
InChIKeyUNNQFGPXPKGMRH-UHFFFAOYSA-N
XLogP0.19
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 90217848
CID 90217848
4-(3-bromo-4-fluorophenyl)-7-ethylimidazo[4,5-c]pyridazine
CID 86723232
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzamide
CID 130200333
7-ethyl-4-(2-phenoxy-4-pyridinyl)imidazo[4,5-c]pyridazine
CID 155562113
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methoxy-1,8-naphthyridine
CID 169156271
4-chloro-7-ethylimidazo[4,5-c]pyridazine
CID 55296765
7-ethyl-4-[3-(4-ethyl-2-methoxyphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 175962275
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-1,2-benzoxazole
CID 170335103
7-ethyl-4-[4-fluoro-3-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]imidazo[4,5-c]pyridazine
CID 169156282
6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-7-methoxy-3-methyl-1,3-benzoxazol-2-one
CID 170573067
7-ethyl-4-[4-fluoro-3-[4-methoxy-1-(oxetan-3-yl)benzimidazol-5-yl]phenyl]imidazo[4,5-c]pyridazine
CID 175489142
7-ethyl-4-[4-fluoro-3-[2-methoxy-4-[(1S)-1-methylsulfonylethyl]phenyl]phenyl]imidazo[4,5-c]pyridazine
CID 175946639

Frequently Asked Questions

What is the IUPAC name of [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid?
The IUPAC name of [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid (CID 90217850) is [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid?
The canonical SMILES for [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid is CCn1cnc2c(-c3cccc(B(O)O)c3)cnnc21.
What is the InChIKey of [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid?
The InChIKey is UNNQFGPXPKGMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN4O2/c1-2-18-8-15-12-11(7-16-17-13(12)18)9-4-3-5-10(6-9)14(19)20/h3-8,19-20H,2H2,1H3.
What are the key properties of [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid?
[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid has a molecular weight of 268.08 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid is sourced from PubChem (CID 90217850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).