4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one

C13H21BrN4O — CID 114444121

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one
SMILESCCNCCCNc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-2-15-6-3-7-16-11-8-17-18(9-10-4-5-10)13(19)12(11)14/h8,10,15-16H,2-7,9H2,1H3
InChIKeyLLBSCMORIBCSHT-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.83
Rot. Bonds8

About 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one (PubChem CID 114444121) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one
PubChem CID114444121
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one
SMILESCCNCCCNc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-2-15-6-3-7-16-11-8-17-18(9-10-4-5-10)13(19)12(11)14/h8,10,15-16H,2-7,9H2,1H3
InChIKeyLLBSCMORIBCSHT-UHFFFAOYSA-N
XLogP1.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-(3-methoxypropylamino)pyridazin-3-one
CID 114432904
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441623
4-bromo-2-(cyclopropylmethyl)-5-[2-[ethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437293
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114434107
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
4-bromo-2-(cyclopropylmethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440462
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N-propylacetamide
CID 114433638
2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
CID 114441278
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one (CID 114444121) is 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one is CCNCCCNc1cnn(CC2CC2)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one?
The InChIKey is LLBSCMORIBCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-2-15-6-3-7-16-11-8-17-18(9-10-4-5-10)13(19)12(11)14/h8,10,15-16H,2-7,9H2,1H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one is sourced from PubChem (CID 114444121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).