N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide

C16H18BrN3O — CID 107233817

IUPACN-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H18BrN3O/c1-3-15-14(8-11(2)19-20-15)16(21)18-10-13-6-4-12(9-17)5-7-13/h4-8H,3,9-10H2,1-2H3,(H,18,21)
InChIKeyKLAKWTOPVDRJED-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.17
Rot. Bonds5

About N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide

N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide (PubChem CID 107233817) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
PubChem CID107233817
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H18BrN3O/c1-3-15-14(8-11(2)19-20-15)16(21)18-10-13-6-4-12(9-17)5-7-13/h4-8H,3,9-10H2,1-2H3,(H,18,21)
InChIKeyKLAKWTOPVDRJED-UHFFFAOYSA-N
XLogP3.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.17
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

3-ethyl-N-[(2-hydroxyphenyl)methyl]-6-methylpyridazine-4-carboxamide
CID 104625709
N-[(3-cyanophenyl)methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104623868
3-ethyl-6-methyl-N-[2-(methylamino)ethyl]pyridazine-4-carboxamide
CID 104671356
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670858
N-(3-chloropropyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670847
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
4-[(3-ethyl-6-methylpyridazine-4-carbonyl)amino]butanoic acid
CID 113439125
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
N-(5-aminopentyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 113439081
N-(2-bromophenyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104623080
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670448
N-(2-bromoethyl)-3-ethyl-N,6-dimethylpyridazine-4-carboxamide
CID 104672507

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide (CID 107233817) is N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide is CCc1nnc(C)cc1C(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
The InChIKey is KLAKWTOPVDRJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-3-15-14(8-11(2)19-20-15)16(21)18-10-13-6-4-12(9-17)5-7-13/h4-8H,3,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 107233817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).