3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C24H27N5O5 — CID 71464728

IUPAC3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H27N5O5/c1-16-13-22(30)25-26-24(16)18-5-8-20(21(15-18)29(32)33)27-9-11-28(12-10-27)23(31)14-17-3-6-19(34-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,25,30)
InChIKeyJCDXVHZNUSKLPT-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.35
Rot. Bonds6

About 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 71464728) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID71464728
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H27N5O5/c1-16-13-22(30)25-26-24(16)18-5-8-20(21(15-18)29(32)33)27-9-11-28(12-10-27)23(31)14-17-3-6-19(34-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,25,30)
InChIKeyJCDXVHZNUSKLPT-UHFFFAOYSA-N
XLogP2.35
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 71464728) is 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JCDXVHZNUSKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-16-13-22(30)25-26-24(16)18-5-8-20(21(15-18)29(32)33)27-9-11-28(12-10-27)23(31)14-17-3-6-19(34-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,25,30).
What are the key properties of 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 465.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 71464728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).