N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide

C13H20BrN3O — CID 106355201

IUPACN-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(CCBr)C(C)C)c(C)nn1
InChIInChI=1S/C13H20BrN3O/c1-8(2)12(5-6-14)15-13(18)11-7-9(3)16-17-10(11)4/h7-8,12H,5-6H2,1-4H3,(H,15,18)
InChIKeyGIZBUIOCNAENSV-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.63
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide

N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 106355201) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide
PubChem CID106355201
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(CCBr)C(C)C)c(C)nn1
InChIInChI=1S/C13H20BrN3O/c1-8(2)12(5-6-14)15-13(18)11-7-9(3)16-17-10(11)4/h7-8,12H,5-6H2,1-4H3,(H,15,18)
InChIKeyGIZBUIOCNAENSV-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104672746
N-(4-aminobutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104668957
N-[(2R)-1-hydroxypropan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671187
N-(5-hydroxypentan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 112548731
3,6-dimethyl-N-(3-oxobutan-2-yl)pyridazine-4-carboxamide
CID 104670537
methyl 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]propanoate
CID 104671773
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670487
N-(4-aminopentan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 113439579
N-(1-hydroxybutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 115875451
N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 106355347
N-(1-aminobutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104671527
N-(1-cyanobutyl)-3,6-dimethylpyridazine-4-carboxamide
CID 113344554

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide (CID 106355201) is N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NC(CCBr)C(C)C)c(C)nn1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is GIZBUIOCNAENSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-8(2)12(5-6-14)15-13(18)11-7-9(3)16-17-10(11)4/h7-8,12H,5-6H2,1-4H3,(H,15,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide?
N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 106355201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).