2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one

C24H31ClN6O — CID 11026836

IUPAC2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2ccnc2)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H31ClN6O/c25-21-8-4-5-9-22(21)29-18-16-28(17-19-29)13-6-2-1-3-7-14-31-24(32)11-10-23(27-31)30-15-12-26-20-30/h4-5,8-12,15,20H,1-3,6-7,13-14,16-19H2
InChIKeyQUZJDTWGCMBFBE-UHFFFAOYSA-N
MW455.01 g/mol
LogP3.86
Rot. Bonds10

About 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one

2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one (PubChem CID 11026836) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one
PubChem CID11026836
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC Name2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2ccnc2)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H31ClN6O/c25-21-8-4-5-9-22(21)29-18-16-28(17-19-29)13-6-2-1-3-7-14-31-24(32)11-10-23(27-31)30-15-12-26-20-30/h4-5,8-12,15,20H,1-3,6-7,13-14,16-19H2
InChIKeyQUZJDTWGCMBFBE-UHFFFAOYSA-N
XLogP3.86
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one (CID 11026836) is 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one is O=c1ccc(-n2ccnc2)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one?
The InChIKey is QUZJDTWGCMBFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O/c25-21-8-4-5-9-22(21)29-18-16-28(17-19-29)13-6-2-1-3-7-14-31-24(32)11-10-23(27-31)30-15-12-26-20-30/h4-5,8-12,15,20H,1-3,6-7,13-14,16-19H2.
What are the key properties of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one?
2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one has a molecular weight of 455.01 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-imidazol-1-ylpyridazin-3-one is sourced from PubChem (CID 11026836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).