5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole

C13H21Cl3N2 — CID 79448143

IUPAC5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCCC(CCl)(CCl)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H21Cl3N2/c1-4-6-13(8-14,9-15)7-11-12(16)10(3)17-18(11)5-2/h4-9H2,1-3H3
InChIKeyVODWGJRBJGICLZ-UHFFFAOYSA-N
MW311.68 g/mol
LogP4.67
Rot. Bonds7

About 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole

5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 79448143) has the molecular formula C13H21Cl3N2 and a molecular weight of 311.68 g/mol. Its IUPAC name is 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID79448143
Molecular FormulaC13H21Cl3N2
Molecular Weight311.68 g/mol
Exact Mass310.08
IUPAC Name5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCCC(CCl)(CCl)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H21Cl3N2/c1-4-6-13(8-14,9-15)7-11-12(16)10(3)17-18(11)5-2/h4-9H2,1-3H3
InChIKeyVODWGJRBJGICLZ-UHFFFAOYSA-N
XLogP4.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66059584
4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
CID 66034043
5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 102642292
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640914
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83150607
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2-methoxyethylamino)-2-methylbutan-2-ol
CID 66001097
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-ol
CID 70851786

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 79448143) is 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole is CCCC(CCl)(CCl)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is VODWGJRBJGICLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl3N2/c1-4-6-13(8-14,9-15)7-11-12(16)10(3)17-18(11)5-2/h4-9H2,1-3H3.
What are the key properties of 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 311.68 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 79448143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).