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

C13H23ClN2 — CID 66035159

IUPAC5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CC)(CC)CCl
InChIInChI=1S/C13H23ClN2/c1-5-13(6-2,10-14)9-12-8-11(4)15-16(12)7-3/h8H,5-7,9-10H2,1-4H3
InChIKeyVKSVHLQYIGGZDC-UHFFFAOYSA-N
MW242.79 g/mol
LogP3.80
Rot. Bonds6

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

5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole (PubChem CID 66035159) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
PubChem CID66035159
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CC)(CC)CCl
InChIInChI=1S/C13H23ClN2/c1-5-13(6-2,10-14)9-12-8-11(4)15-16(12)7-3/h8H,5-7,9-10H2,1-4H3
InChIKeyVKSVHLQYIGGZDC-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 53.80
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-ethylbutyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole (CID 66035159) is 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC(CC)(CC)CCl.
What is the InChIKey of 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole?
The InChIKey is VKSVHLQYIGGZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2/c1-5-13(6-2,10-14)9-12-8-11(4)15-16(12)7-3/h8H,5-7,9-10H2,1-4H3.
What are the key properties of 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole?
5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole has a molecular weight of 242.79 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66035159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).