2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate

C₁₁H₁₅BrN₄O₃ — CID 114441278

About 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate

2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate (PubChem CID 114441278) has the molecular formula C₁₁H₁₅BrN₄O₃ and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
• PubChem CID: 114441278
• Molecular Formula: C₁₁H₁₅BrN₄O₃
• Molecular Weight: 331.17 g/mol
• Exact Mass: 330.03
• IUPAC Name: 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
• SMILES: NC(=O)OCCNc1cnn(CC2CC2)c(=O)c1Br
• InChI: InChI=1S/C11H15BrN4O3/c12-9-8(14-3-4-19-11(13)18)5-15-16(10(9)17)6-7-1-2-7/h5,7,14H,1-4,6H2,(H2,13,18)
• InChIKey: GZXWSLLMABXJQF-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.17
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?

The IUPAC name of 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate (CID 114441278) is 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate.

What is the SMILES notation for 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?

The canonical SMILES for 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate is NC(=O)OCCNc1cnn(CC2CC2)c(=O)c1Br.

What is the InChIKey of 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?

The InChIKey is GZXWSLLMABXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c12-9-8(14-3-4-19-11(13)18)5-15-16(10(9)17)6-7-1-2-7/h5,7,14H,1-4,6H2,(H2,13,18).

What are the key properties of 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?

2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate has a molecular weight of 331.17 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate is sourced from PubChem (CID 114441278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114441278 — identifiers, structure, computed properties (public domain)

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