2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one

C17H18Cl2N4O2 — CID 2418645

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H18Cl2N4O2/c18-14-10-20-23(17(25)16(14)19)12-15(24)22-8-6-21(7-9-22)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2
InChIKeyXPPIIIBZXKYNQO-UHFFFAOYSA-N
MW381.26 g/mol
LogP1.89
Rot. Bonds4

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one (PubChem CID 2418645) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
PubChem CID2418645
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H18Cl2N4O2/c18-14-10-20-23(17(25)16(14)19)12-15(24)22-8-6-21(7-9-22)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2
InChIKeyXPPIIIBZXKYNQO-UHFFFAOYSA-N
XLogP1.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one (CID 2418645) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one is O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The InChIKey is XPPIIIBZXKYNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c18-14-10-20-23(17(25)16(14)19)12-15(24)22-8-6-21(7-9-22)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one has a molecular weight of 381.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 2418645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).