4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole

C18H20F2N2O — CID 121281014

IUPAC4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole
SMILESCCn1cc(-c2cccc(C3OC34CCC(F)(F)CC4)c2)cn1
InChIInChI=1S/C18H20F2N2O/c1-2-22-12-15(11-21-22)13-4-3-5-14(10-13)16-17(23-16)6-8-18(19,20)9-7-17/h3-5,10-12,16H,2,6-9H2,1H3
InChIKeyHJMSFEABWQWGSJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.59
Rot. Bonds3

About 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole

4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole (PubChem CID 121281014) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole
PubChem CID121281014
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole
SMILESCCn1cc(-c2cccc(C3OC34CCC(F)(F)CC4)c2)cn1
InChIInChI=1S/C18H20F2N2O/c1-2-22-12-15(11-21-22)13-4-3-5-14(10-13)16-17(23-16)6-8-18(19,20)9-7-17/h3-5,10-12,16H,2,6-9H2,1H3
InChIKeyHJMSFEABWQWGSJ-UHFFFAOYSA-N
XLogP4.59
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole?
The IUPAC name of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole (CID 121281014) is 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole?
The canonical SMILES for 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole is CCn1cc(-c2cccc(C3OC34CCC(F)(F)CC4)c2)cn1.
What is the InChIKey of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole?
The InChIKey is HJMSFEABWQWGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O/c1-2-22-12-15(11-21-22)13-4-3-5-14(10-13)16-17(23-16)6-8-18(19,20)9-7-17/h3-5,10-12,16H,2,6-9H2,1H3.
What are the key properties of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole?
4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole has a molecular weight of 318.37 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole is sourced from PubChem (CID 121281014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).