N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine

C21H22N6O2 — CID 2982536

IUPACN-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine
SMILESCc1ccc(Nc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
InChIInChI=1S/C21H22N6O2/c1-16-2-4-17(5-3-16)22-20-10-11-21(24-23-20)26-14-12-25(13-15-26)18-6-8-19(9-7-18)27(28)29/h2-11H,12-15H2,1H3,(H,22,23)
InChIKeyVRNHQIJYPPBBKI-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.76
Rot. Bonds5

About N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine

N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine (PubChem CID 2982536) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine
PubChem CID2982536
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine
SMILESCc1ccc(Nc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
InChIInChI=1S/C21H22N6O2/c1-16-2-4-17(5-3-16)22-20-10-11-21(24-23-20)26-14-12-25(13-15-26)18-6-8-19(9-7-18)27(28)29/h2-11H,12-15H2,1H3,(H,22,23)
InChIKeyVRNHQIJYPPBBKI-UHFFFAOYSA-N
XLogP3.76
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine?
The IUPAC name of N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine (CID 2982536) is N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine.
What is the SMILES notation for N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine?
The canonical SMILES for N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine is Cc1ccc(Nc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1.
What is the InChIKey of N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine?
The InChIKey is VRNHQIJYPPBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-16-2-4-17(5-3-16)22-20-10-11-21(24-23-20)26-14-12-25(13-15-26)18-6-8-19(9-7-18)27(28)29/h2-11H,12-15H2,1H3,(H,22,23).
What are the key properties of N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine?
N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine has a molecular weight of 390.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-6-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-amine is sourced from PubChem (CID 2982536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).