4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole

C13H21ClN2O — CID 82700063

IUPAC4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole
SMILESCCc1nn(C2CCOCC2)c(CC)c1CCl
InChIInChI=1S/C13H21ClN2O/c1-3-12-11(9-14)13(4-2)16(15-12)10-5-7-17-8-6-10/h10H,3-9H2,1-2H3
InChIKeyZLBUNPFNXCTGAM-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.10
Rot. Bonds4

About 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole

4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole (PubChem CID 82700063) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole
PubChem CID82700063
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole
SMILESCCc1nn(C2CCOCC2)c(CC)c1CCl
InChIInChI=1S/C13H21ClN2O/c1-3-12-11(9-14)13(4-2)16(15-12)10-5-7-17-8-6-10/h10H,3-9H2,1-2H3
InChIKeyZLBUNPFNXCTGAM-UHFFFAOYSA-N
XLogP3.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(oxan-4-yl)pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole (CID 82700063) is 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole is CCc1nn(C2CCOCC2)c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole?
The InChIKey is ZLBUNPFNXCTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-3-12-11(9-14)13(4-2)16(15-12)10-5-7-17-8-6-10/h10H,3-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole?
4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole has a molecular weight of 256.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 82700063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).