N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide

C13H20BrN3O — CID 106131553

IUPACN-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H20BrN3O/c1-4-12-11(8-10(3)16-17-12)13(18)15-7-5-6-9(2)14/h8-9H,4-7H2,1-3H3,(H,15,18)
InChIKeyYAMBNMSRCBNORI-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.64
Rot. Bonds6

About N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide

N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide (PubChem CID 106131553) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide
PubChem CID106131553
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H20BrN3O/c1-4-12-11(8-10(3)16-17-12)13(18)15-7-5-6-9(2)14/h8-9H,4-7H2,1-3H3,(H,15,18)
InChIKeyYAMBNMSRCBNORI-UHFFFAOYSA-N
XLogP2.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 106122559
N-(6-bromohexyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 107847967
N-(3-chloropropyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670847
4-[(3-ethyl-6-methylpyridazine-4-carbonyl)amino]butanoic acid
CID 113439125
3-ethyl-N-(2-hydroxyethyl)-6-methylpyridazine-4-carboxamide
CID 104624852
N-(5-aminopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 113439081
N-(6-chlorohexyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 107847354
3-ethyl-6-methyl-N-[2-(methylamino)ethyl]pyridazine-4-carboxamide
CID 104671356
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670448
N-(2-aminobutyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104671450
N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 107233817
3-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-6-methylpyridazine-4-carboxamide
CID 104624859

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide (CID 106131553) is N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide is CCc1nnc(C)cc1C(=O)NCCCC(C)Br.
What is the InChIKey of N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide?
The InChIKey is YAMBNMSRCBNORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-12-11(8-10(3)16-17-12)13(18)15-7-5-6-9(2)14/h8-9H,4-7H2,1-3H3,(H,15,18).
What are the key properties of N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide?
N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 106131553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).