4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid

C21H28BrN3O4 — CID 154478931

IUPAC4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid
SMILESCCCCc1cc(C(=O)O)ccc1OCCCNc1cnn(CCC)c(=O)c1Br
InChIInChI=1S/C21H28BrN3O4/c1-3-5-7-15-13-16(21(27)28)8-9-18(15)29-12-6-10-23-17-14-24-25(11-4-2)20(26)19(17)22/h8-9,13-14,23H,3-7,10-12H2,1-2H3,(H,27,28)
InChIKeyBMBNSCSINUPMPB-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.34
Rot. Bonds12

About 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid

4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid (PubChem CID 154478931) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid
PubChem CID154478931
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Name4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid
SMILESCCCCc1cc(C(=O)O)ccc1OCCCNc1cnn(CCC)c(=O)c1Br
InChIInChI=1S/C21H28BrN3O4/c1-3-5-7-15-13-16(21(27)28)8-9-18(15)29-12-6-10-23-17-14-24-25(11-4-2)20(26)19(17)22/h8-9,13-14,23H,3-7,10-12H2,1-2H3,(H,27,28)
InChIKeyBMBNSCSINUPMPB-UHFFFAOYSA-N
XLogP4.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-chloro-5-[3-(2-ethyl-4-methoxyphenoxy)propylamino]-2-propylpyridazin-3-one
CID 154277463
4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
CID 114437016
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
CID 106049014
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid?
The IUPAC name of 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid (CID 154478931) is 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid.
What is the SMILES notation for 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid?
The canonical SMILES for 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid is CCCCc1cc(C(=O)O)ccc1OCCCNc1cnn(CCC)c(=O)c1Br.
What is the InChIKey of 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid?
The InChIKey is BMBNSCSINUPMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-3-5-7-15-13-16(21(27)28)8-9-18(15)29-12-6-10-23-17-14-24-25(11-4-2)20(26)19(17)22/h8-9,13-14,23H,3-7,10-12H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid?
4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid has a molecular weight of 466.38 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid is sourced from PubChem (CID 154478931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).