5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole

C15H27ClN2 — CID 66034483

IUPAC5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
SMILESCCCCC(CC)(CCl)Cc1cc(C)nn1CC
InChIInChI=1S/C15H27ClN2/c1-5-8-9-15(6-2,12-16)11-14-10-13(4)17-18(14)7-3/h10H,5-9,11-12H2,1-4H3
InChIKeyUCCGHFHLOQUWME-UHFFFAOYSA-N
MW270.85 g/mol
LogP4.58
Rot. Bonds8

About 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole

5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole (PubChem CID 66034483) has the molecular formula C15H27ClN2 and a molecular weight of 270.85 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
PubChem CID66034483
Molecular FormulaC15H27ClN2
Molecular Weight270.85 g/mol
Exact Mass270.19
IUPAC Name5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
SMILESCCCCC(CC)(CCl)Cc1cc(C)nn1CC
InChIInChI=1S/C15H27ClN2/c1-5-8-9-15(6-2,12-16)11-14-10-13(4)17-18(14)7-3/h10H,5-9,11-12H2,1-4H3
InChIKeyUCCGHFHLOQUWME-UHFFFAOYSA-N
XLogP4.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole (CID 66034483) is 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole is CCCCC(CC)(CCl)Cc1cc(C)nn1CC.
What is the InChIKey of 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole?
The InChIKey is UCCGHFHLOQUWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2/c1-5-8-9-15(6-2,12-16)11-14-10-13(4)17-18(14)7-3/h10H,5-9,11-12H2,1-4H3.
What are the key properties of 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole?
5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole has a molecular weight of 270.85 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66034483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).