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

C16H17ClN4O3 — CID 734449

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(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)
InChIKeyKHJWYYLGPWRYGL-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.47
Rot. Bonds3

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

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 734449) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID734449
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(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)
InChIKeyKHJWYYLGPWRYGL-UHFFFAOYSA-N
XLogP1.47
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one (CID 734449) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1Cl.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is KHJWYYLGPWRYGL-UHFFFAOYSA-N. 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).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 348.79 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 734449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).