5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane

C19H25BrN4O3 — CID 142547027

IUPAC5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane
SMILESCC.O=c1[nH]ncc(N2CCN(Cc3cccc4c3OCCO4)CC2)c1Br
InChIInChI=1S/C17H19BrN4O3.C2H6/c18-15-13(10-19-20-17(15)23)22-6-4-21(5-7-22)11-12-2-1-3-14-16(12)25-9-8-24-14;1-2/h1-3,10H,4-9,11H2,(H,20,23);1-2H3
InChIKeyWKXFUFGTOVGOOJ-UHFFFAOYSA-N
MW437.34 g/mol
LogP2.65
Rot. Bonds3

About 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane

5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane (PubChem CID 142547027) has the molecular formula C19H25BrN4O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane.

Molecular Properties

Compound Name5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane
PubChem CID142547027
Molecular FormulaC19H25BrN4O3
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Name5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane
SMILESCC.O=c1[nH]ncc(N2CCN(Cc3cccc4c3OCCO4)CC2)c1Br
InChIInChI=1S/C17H19BrN4O3.C2H6/c18-15-13(10-19-20-17(15)23)22-6-4-21(5-7-22)11-12-2-1-3-14-16(12)25-9-8-24-14;1-2/h1-3,10H,4-9,11H2,(H,20,23);1-2H3
InChIKeyWKXFUFGTOVGOOJ-UHFFFAOYSA-N
XLogP2.65
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane?
The IUPAC name of 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane (CID 142547027) is 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane.
What is the SMILES notation for 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane?
The canonical SMILES for 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane is CC.O=c1[nH]ncc(N2CCN(Cc3cccc4c3OCCO4)CC2)c1Br.
What is the InChIKey of 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane?
The InChIKey is WKXFUFGTOVGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3.C2H6/c18-15-13(10-19-20-17(15)23)22-6-4-21(5-7-22)11-12-2-1-3-14-16(12)25-9-8-24-14;1-2/h1-3,10H,4-9,11H2,(H,20,23);1-2H3.
What are the key properties of 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane?
5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane has a molecular weight of 437.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;ethane is sourced from PubChem (CID 142547027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).