2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide

C22H30ClN5O2 — CID 3245133

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
SMILESCCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C22H30ClN5O2/c1-2-11-26-13-15-27(16-14-26)12-3-10-24-21(29)17-28-22(30)9-8-20(25-28)18-4-6-19(23)7-5-18/h4-9H,2-3,10-17H2,1H3,(H,24,29)
InChIKeyNPQCOJKCFNPPOO-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.10
Rot. Bonds9

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide (PubChem CID 3245133) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
PubChem CID3245133
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
SMILESCCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C22H30ClN5O2/c1-2-11-26-13-15-27(16-14-26)12-3-10-24-21(29)17-28-22(30)9-8-20(25-28)18-4-6-19(23)7-5-18/h4-9H,2-3,10-17H2,1H3,(H,24,29)
InChIKeyNPQCOJKCFNPPOO-UHFFFAOYSA-N
XLogP2.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide (CID 3245133) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide is CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The InChIKey is NPQCOJKCFNPPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-2-11-26-13-15-27(16-14-26)12-3-10-24-21(29)17-28-22(30)9-8-20(25-28)18-4-6-19(23)7-5-18/h4-9H,2-3,10-17H2,1H3,(H,24,29).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide has a molecular weight of 431.97 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 3245133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).