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

C16H19N5O4 — CID 4877028

IUPAC2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC1=O
InChIInChI=1S/C16H19N5O4/c1-18-15(22)7-6-14(17-18)16(23)20-10-8-19(9-11-20)12-2-4-13(5-3-12)21(24)25/h2-5H,6-11H2,1H3
InChIKeyZAXKBVMXXZKGEM-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.85
Rot. Bonds3

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

2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 4877028) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID4877028
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC1=O
InChIInChI=1S/C16H19N5O4/c1-18-15(22)7-6-14(17-18)16(23)20-10-8-19(9-11-20)12-2-4-13(5-3-12)21(24)25/h2-5H,6-11H2,1H3
InChIKeyZAXKBVMXXZKGEM-UHFFFAOYSA-N
XLogP0.85
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 4877028) is 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is CN1N=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC1=O.
What is the InChIKey of 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is ZAXKBVMXXZKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-18-15(22)7-6-14(17-18)16(23)20-10-8-19(9-11-20)12-2-4-13(5-3-12)21(24)25/h2-5H,6-11H2,1H3.
What are the key properties of 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 345.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 4877028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).