3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

C12H19F3N2O — CID 82699534

IUPAC3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCCc1cc(CC)n(CCCOCC(F)(F)F)n1
InChIInChI=1S/C12H19F3N2O/c1-3-10-8-11(4-2)17(16-10)6-5-7-18-9-12(13,14)15/h8H,3-7,9H2,1-2H3
InChIKeyLVIHOVMAIBUFFD-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.98
Rot. Bonds7

About 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 82699534) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID82699534
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCCc1cc(CC)n(CCCOCC(F)(F)F)n1
InChIInChI=1S/C12H19F3N2O/c1-3-10-8-11(4-2)17(16-10)6-5-7-18-9-12(13,14)15/h8H,3-7,9H2,1-2H3
InChIKeyLVIHOVMAIBUFFD-UHFFFAOYSA-N
XLogP2.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 82699534) is 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is CCc1cc(CC)n(CCCOCC(F)(F)F)n1.
What is the InChIKey of 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is LVIHOVMAIBUFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-3-10-8-11(4-2)17(16-10)6-5-7-18-9-12(13,14)15/h8H,3-7,9H2,1-2H3.
What are the key properties of 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 264.29 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 82699534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).