5-(chloromethyl)-1-ethyl-3-methylpyrazole

C7H11ClN2 — CID 50896690

IUPAC5-(chloromethyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CCl
InChIInChI=1S/C7H11ClN2/c1-3-10-7(5-8)4-6(2)9-10/h4H,3,5H2,1-2H3
InChIKeyLQMBHZWXIJPYAB-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.95
Rot. Bonds2

About 5-(chloromethyl)-1-ethyl-3-methylpyrazole

5-(chloromethyl)-1-ethyl-3-methylpyrazole (PubChem CID 50896690) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methylpyrazole
PubChem CID50896690
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name5-(chloromethyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CCl
InChIInChI=1S/C7H11ClN2/c1-3-10-7(5-8)4-6(2)9-10/h4H,3,5H2,1-2H3
InChIKeyLQMBHZWXIJPYAB-UHFFFAOYSA-N
XLogP1.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.95
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-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159
5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324
5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
CID 113373719
5-[[1-(chloromethyl)cyclopentyl]methyl]-1-ethyl-3-methylpyrazole
CID 66034904
1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine
CID 107867118
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
1-ethyl-3,5-dimethylpyrazole
CID 565993
ethane;1-(2-ethyl-5-methylpyrazol-3-yl)-N,N-dimethylmethanamine;methanethiol
CID 169135386
2-(chloromethyl)-5-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]pyridine
CID 79800385
5-[3-chloro-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79435964
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79446601
5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
CID 66034483

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methylpyrazole (CID 50896690) is 5-(chloromethyl)-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methylpyrazole?
The InChIKey is LQMBHZWXIJPYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-3-10-7(5-8)4-6(2)9-10/h4H,3,5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methylpyrazole?
5-(chloromethyl)-1-ethyl-3-methylpyrazole has a molecular weight of 158.63 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 50896690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).