ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide

C14H14BrN5O2 — CID 137499980

IUPACethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide
SMILESCCOC(=O)CC[n+]1ccc(-c2cnc(C#N)cn2)cn1.[Br-]
InChIInChI=1S/C14H14N5O2.BrH/c1-2-21-14(20)4-6-19-5-3-11(8-18-19)13-10-16-12(7-15)9-17-13;/h3,5,8-10H,2,4,6H2,1H3;1H/q+1;/p-1
InChIKeyOPGHLIKNTSLNAE-UHFFFAOYSA-M
MW364.20 g/mol
LogP-2.35
Rot. Bonds5

About ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide

ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide (PubChem CID 137499980) has the molecular formula C14H14BrN5O2 and a molecular weight of 364.20 g/mol. Its IUPAC name is ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide.

Molecular Properties

Compound Nameethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide
PubChem CID137499980
Molecular FormulaC14H14BrN5O2
Molecular Weight364.20 g/mol
Exact Mass363.03
IUPAC Nameethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide
SMILESCCOC(=O)CC[n+]1ccc(-c2cnc(C#N)cn2)cn1.[Br-]
InChIInChI=1S/C14H14N5O2.BrH/c1-2-21-14(20)4-6-19-5-3-11(8-18-19)13-10-16-12(7-15)9-17-13;/h3,5,8-10H,2,4,6H2,1H3;1H/q+1;/p-1
InChIKeyOPGHLIKNTSLNAE-UHFFFAOYSA-M
XLogP-2.35
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide?
The IUPAC name of ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide (CID 137499980) is ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide.
What is the SMILES notation for ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide?
The canonical SMILES for ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide is CCOC(=O)CC[n+]1ccc(-c2cnc(C#N)cn2)cn1.[Br-].
What is the InChIKey of ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide?
The InChIKey is OPGHLIKNTSLNAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N5O2.BrH/c1-2-21-14(20)4-6-19-5-3-11(8-18-19)13-10-16-12(7-15)9-17-13;/h3,5,8-10H,2,4,6H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide?
ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide has a molecular weight of 364.20 g/mol, XLogP of -2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-cyanopyrazin-2-yl)pyridazin-1-ium-1-yl]propanoate bromide is sourced from PubChem (CID 137499980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).