2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

C23H25N5O4 — CID 55742980

IUPAC2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C)c(N2N=C(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CCC2=O)c1
InChIInChI=1S/C23H25N5O4/c1-16-6-7-17(2)21(14-16)27-22(29)9-8-20(24-27)23(30)26-12-10-25(11-13-26)18-4-3-5-19(15-18)28(31)32/h3-7,14-15H,8-13H2,1-2H3
InChIKeyDCMFCYLLYOOSGY-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.04
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 55742980) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID55742980
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C)c(N2N=C(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CCC2=O)c1
InChIInChI=1S/C23H25N5O4/c1-16-6-7-17(2)21(14-16)27-22(29)9-8-20(24-27)23(30)26-12-10-25(11-13-26)18-4-3-5-19(15-18)28(31)32/h3-7,14-15H,8-13H2,1-2H3
InChIKeyDCMFCYLLYOOSGY-UHFFFAOYSA-N
XLogP3.04
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2,5-dimethylphenyl)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 4883772
6-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-2-(2,5-dimethylphenyl)-4,5-dihydropyridazin-3-one
CID 55877622
2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 46601357
2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 16961764
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3662289
1-[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]piperidine-4-carboxamide
CID 51159238
6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3292486
2-(2,5-dimethylphenyl)-6-[(3S)-3-methylpiperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 33234783
2-(2-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 947747
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
2-(4-bromophenyl)-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 3807313

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 55742980) is 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is Cc1ccc(C)c(N2N=C(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CCC2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is DCMFCYLLYOOSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-16-6-7-17(2)21(14-16)27-22(29)9-8-20(24-27)23(30)26-12-10-25(11-13-26)18-4-3-5-19(15-18)28(31)32/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 435.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55742980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).