N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine

C15H13BrN6O2 — CID 126842791

IUPACN-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine
SMILESCc1nn(-c2ccc(Nc3ccc(Br)cc3)nn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN6O2/c1-9-15(22(23)24)10(2)21(20-9)14-8-7-13(18-19-14)17-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,18)
InChIKeyJKAIMGGKRXZQHZ-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.69
Rot. Bonds4

About N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine

N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine (PubChem CID 126842791) has the molecular formula C15H13BrN6O2 and a molecular weight of 389.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine
PubChem CID126842791
Molecular FormulaC15H13BrN6O2
Molecular Weight389.21 g/mol
Exact Mass388.03
IUPAC NameN-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine
SMILESCc1nn(-c2ccc(Nc3ccc(Br)cc3)nn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN6O2/c1-9-15(22(23)24)10(2)21(20-9)14-8-7-13(18-19-14)17-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,18)
InChIKeyJKAIMGGKRXZQHZ-UHFFFAOYSA-N
XLogP3.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.69
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 N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine?
The IUPAC name of N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine (CID 126842791) is N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine.
What is the SMILES notation for N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine?
The canonical SMILES for N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine is Cc1nn(-c2ccc(Nc3ccc(Br)cc3)nn2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine?
The InChIKey is JKAIMGGKRXZQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O2/c1-9-15(22(23)24)10(2)21(20-9)14-8-7-13(18-19-14)17-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,18).
What are the key properties of N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine?
N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine has a molecular weight of 389.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazin-3-amine is sourced from PubChem (CID 126842791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).