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

C13H18ClN3O — CID 104672614

IUPACN-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC2(CCl)CCCC2)c(C)nn1
InChIInChI=1S/C13H18ClN3O/c1-9-7-11(10(2)17-16-9)12(18)15-13(8-14)5-3-4-6-13/h7H,3-6,8H2,1-2H3,(H,15,18)
InChIKeyYEQJNTBTMJAGNU-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.37
Rot. Bonds3

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

N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 104672614) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
PubChem CID104672614
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC2(CCl)CCCC2)c(C)nn1
InChIInChI=1S/C13H18ClN3O/c1-9-7-11(10(2)17-16-9)12(18)15-13(8-14)5-3-4-6-13/h7H,3-6,8H2,1-2H3,(H,15,18)
InChIKeyYEQJNTBTMJAGNU-UHFFFAOYSA-N
XLogP2.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.37
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-(aminomethyl)-3-methylcyclohexyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672843
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670382
5-chloro-N-[1-(chloromethyl)cyclopentyl]-2-methylbenzamide
CID 82891196
N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671945
N-[1-(chloromethyl)cyclopentyl]-1,5-dimethylpyrazole-4-carboxamide
CID 114300573
N-[[1-(bromomethyl)cyclopentyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 113439554
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 112548491
N-[1-(chloromethyl)cyclopentyl]-2-fluoro-5-methylbenzamide
CID 113272385
2-bromo-N-[1-(chloromethyl)cyclopentyl]-5-methylbenzamide
CID 114300743
N-[[1-(bromomethyl)cyclohexyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672795
2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-hydroxybenzamide
CID 106503132
3-chloro-N-[1-(chloromethyl)cyclohexyl]-5-methylbenzamide
CID 114303388

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide (CID 104672614) is N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NC2(CCl)CCCC2)c(C)nn1.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is YEQJNTBTMJAGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-7-11(10(2)17-16-9)12(18)15-13(8-14)5-3-4-6-13/h7H,3-6,8H2,1-2H3,(H,15,18).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide?
N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 267.76 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 104672614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).