4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole

C13H23ClN2 — CID 82700486

IUPAC4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole
SMILESCCc1nn(C(CC)CC)c(CC)c1CCl
InChIInChI=1S/C13H23ClN2/c1-5-10(6-2)16-13(8-4)11(9-14)12(7-3)15-16/h10H,5-9H2,1-4H3
InChIKeyQLYYTXZZXZLTHW-UHFFFAOYSA-N
MW242.79 g/mol
LogP4.11
Rot. Bonds6

About 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole

4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole (PubChem CID 82700486) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole
PubChem CID82700486
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole
SMILESCCc1nn(C(CC)CC)c(CC)c1CCl
InChIInChI=1S/C13H23ClN2/c1-5-10(6-2)16-13(8-4)11(9-14)12(7-3)15-16/h10H,5-9H2,1-4H3
InChIKeyQLYYTXZZXZLTHW-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole (CID 82700486) is 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole is CCc1nn(C(CC)CC)c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
The InChIKey is QLYYTXZZXZLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2/c1-5-10(6-2)16-13(8-4)11(9-14)12(7-3)15-16/h10H,5-9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole has a molecular weight of 242.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole is sourced from PubChem (CID 82700486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).