N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide

C14H20BrN3O — CID 113439554

IUPACN-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC2(CBr)CCCC2)c(C)nn1
InChIInChI=1S/C14H20BrN3O/c1-10-7-12(11(2)18-17-10)13(19)16-9-14(8-15)5-3-4-6-14/h7H,3-6,8-9H2,1-2H3,(H,16,19)
InChIKeyQZGVNNMLJXRMMQ-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.78
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide

N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 113439554) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
PubChem CID113439554
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC2(CBr)CCCC2)c(C)nn1
InChIInChI=1S/C14H20BrN3O/c1-10-7-12(11(2)18-17-10)13(19)16-9-14(8-15)5-3-4-6-14/h7H,3-6,8-9H2,1-2H3,(H,16,19)
InChIKeyQZGVNNMLJXRMMQ-UHFFFAOYSA-N
XLogP2.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.78
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-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672795
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 112548491
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830831
N-[[1-(bromomethyl)cyclohexyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 103969910
N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672614
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 115364372
N-[[1-(bromomethyl)cyclopentyl]methyl]-2,3-dihydroxybenzamide
CID 114345326
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-chloro-5-hydroxybenzamide
CID 106503177
N-[[1-(bromomethyl)cyclopentyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 113294868
N-[[1-(bromomethyl)cyclohexyl]methyl]-2,5-dihydroxybenzamide
CID 107726103
3-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylbenzamide
CID 113461092
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670382

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide (CID 113439554) is N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NCC2(CBr)CCCC2)c(C)nn1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is QZGVNNMLJXRMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10-7-12(11(2)18-17-10)13(19)16-9-14(8-15)5-3-4-6-14/h7H,3-6,8-9H2,1-2H3,(H,16,19).
What are the key properties of N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide?
N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 113439554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).