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

C22H22ClN5O4 — CID 16961764

IUPAC2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(N2N=C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CCC2=O)cc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-15-2-3-18(14-19(15)23)27-21(29)9-8-20(24-27)22(30)26-12-10-25(11-13-26)16-4-6-17(7-5-16)28(31)32/h2-7,14H,8-13H2,1H3
InChIKeyGMVVJPBRIMLCHE-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.39
Rot. Bonds4

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

2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 16961764) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID16961764
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(N2N=C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CCC2=O)cc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-15-2-3-18(14-19(15)23)27-21(29)9-8-20(24-27)22(30)26-12-10-25(11-13-26)16-4-6-17(7-5-16)28(31)32/h2-7,14H,8-13H2,1H3
InChIKeyGMVVJPBRIMLCHE-UHFFFAOYSA-N
XLogP3.39
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 4672455
2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55742980
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3662289
[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
CID 90160960
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
2-(4-chlorophenyl)-6-(pyrrolidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 941442
1-(3-chloro-4-methylphenyl)-N'-(furan-2-carbonyl)-6-oxo-4,5-dihydropyridazine-3-carbohydrazide
CID 17454351
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3292486

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 16961764) is 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is Cc1ccc(N2N=C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CCC2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is GMVVJPBRIMLCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-15-2-3-18(14-19(15)23)27-21(29)9-8-20(24-27)22(30)26-12-10-25(11-13-26)16-4-6-17(7-5-16)28(31)32/h2-7,14H,8-13H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 455.90 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 16961764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).