6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one

C19H24ClN4O2+ — CID 5046313

IUPAC6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one
SMILESCC[NH+]1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C19H23ClN4O2/c1-2-22-11-13-23(14-12-22)18(25)9-10-24-19(26)8-7-17(21-24)15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3/p+1
InChIKeyPWMNRHBNCGTFHT-UHFFFAOYSA-O
MW375.88 g/mol
LogP0.70
Rot. Bonds5

About 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one

6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one (PubChem CID 5046313) has the molecular formula C19H24ClN4O2+ and a molecular weight of 375.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one
PubChem CID5046313
Molecular FormulaC19H24ClN4O2+
Molecular Weight375.88 g/mol
Exact Mass375.16
IUPAC Name6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one
SMILESCC[NH+]1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C19H23ClN4O2/c1-2-22-11-13-23(14-12-22)18(25)9-10-24-19(26)8-7-17(21-24)15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3/p+1
InChIKeyPWMNRHBNCGTFHT-UHFFFAOYSA-O
XLogP0.70
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one (CID 5046313) is 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one is CC[NH+]1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one?
The InChIKey is PWMNRHBNCGTFHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN4O2/c1-2-22-11-13-23(14-12-22)18(25)9-10-24-19(26)8-7-17(21-24)15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3/p+1.
What are the key properties of 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one?
6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one has a molecular weight of 375.88 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one is sourced from PubChem (CID 5046313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).