2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one

C17H18Cl2N4O3 — CID 8891962

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-8-20-23(17(24)16(13)19)10-22-5-3-21(4-6-22)9-12-1-2-14-15(7-12)26-11-25-14/h1-2,7-8H,3-6,9-11H2
InChIKeySBGHYLYFPZGPCE-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.05
Rot. Bonds4

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one (PubChem CID 8891962) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
PubChem CID8891962
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-8-20-23(17(24)16(13)19)10-22-5-3-21(4-6-22)9-12-1-2-14-15(7-12)26-11-25-14/h1-2,7-8H,3-6,9-11H2
InChIKeySBGHYLYFPZGPCE-UHFFFAOYSA-N
XLogP2.05
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one (CID 8891962) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is SBGHYLYFPZGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c18-13-8-20-23(17(24)16(13)19)10-22-5-3-21(4-6-22)9-12-1-2-14-15(7-12)26-11-25-14/h1-2,7-8H,3-6,9-11H2.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 397.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 8891962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).