4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one

C16H18ClN4O3+ — CID 3653568

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1Cl
InChIInChI=1S/C16H17ClN4O3/c17-15-12(8-18-19-16(15)22)21-5-3-20(4-6-21)9-11-1-2-13-14(7-11)24-10-23-13/h1-2,7-8H,3-6,9-10H2,(H,19,22)/p+1
InChIKeyKHJWYYLGPWRYGL-UHFFFAOYSA-O
MW349.80 g/mol
LogP0.06
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 3653568) has the molecular formula C16H18ClN4O3+ and a molecular weight of 349.80 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID3653568
Molecular FormulaC16H18ClN4O3+
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1Cl
InChIInChI=1S/C16H17ClN4O3/c17-15-12(8-18-19-16(15)22)21-5-3-20(4-6-21)9-11-1-2-13-14(7-11)24-10-23-13/h1-2,7-8H,3-6,9-10H2,(H,19,22)/p+1
InChIKeyKHJWYYLGPWRYGL-UHFFFAOYSA-O
XLogP0.06
TPSA71.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one (CID 3653568) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1Cl.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is KHJWYYLGPWRYGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17ClN4O3/c17-15-12(8-18-19-16(15)22)21-5-3-20(4-6-21)9-11-1-2-13-14(7-11)24-10-23-13/h1-2,7-8H,3-6,9-10H2,(H,19,22)/p+1.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 349.80 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 3653568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).