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

C15H27ClN2 — CID 82700632

IUPAC4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole
SMILESCCc1nn(C(CC)CC)c(CC)c1C(Cl)CC
InChIInChI=1S/C15H27ClN2/c1-6-11(7-2)18-14(10-5)15(12(16)8-3)13(9-4)17-18/h11-12H,6-10H2,1-5H3
InChIKeyXQOLBQURWGNBNZ-UHFFFAOYSA-N
MW270.85 g/mol
LogP5.06
Rot. Bonds7

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

4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole (PubChem CID 82700632) has the molecular formula C15H27ClN2 and a molecular weight of 270.85 g/mol. Its IUPAC name is 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole
PubChem CID82700632
Molecular FormulaC15H27ClN2
Molecular Weight270.85 g/mol
Exact Mass270.19
IUPAC Name4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole
SMILESCCc1nn(C(CC)CC)c(CC)c1C(Cl)CC
InChIInChI=1S/C15H27ClN2/c1-6-11(7-2)18-14(10-5)15(12(16)8-3)13(9-4)17-18/h11-12H,6-10H2,1-5H3
InChIKeyXQOLBQURWGNBNZ-UHFFFAOYSA-N
XLogP5.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.85
LogP ≤ 55.06
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-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
The IUPAC name of 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole (CID 82700632) is 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
The canonical SMILES for 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole is CCc1nn(C(CC)CC)c(CC)c1C(Cl)CC.
What is the InChIKey of 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
The InChIKey is XQOLBQURWGNBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2/c1-6-11(7-2)18-14(10-5)15(12(16)8-3)13(9-4)17-18/h11-12H,6-10H2,1-5H3.
What are the key properties of 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole?
4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole has a molecular weight of 270.85 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole is sourced from PubChem (CID 82700632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).