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

C19H22F2N2O — CID 121281105

IUPAC4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(-c2cccc(C3OC34CCC(F)(F)CC4)c2)cn1
InChIInChI=1S/C19H22F2N2O/c1-13(2)23-12-16(11-22-23)14-4-3-5-15(10-14)17-18(24-17)6-8-19(20,21)9-7-18/h3-5,10-13,17H,6-9H2,1-2H3
InChIKeyNPATYUOMBZXHAY-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.15
Rot. Bonds3

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

4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole (PubChem CID 121281105) has the molecular formula C19H22F2N2O and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole
PubChem CID121281105
Molecular FormulaC19H22F2N2O
Molecular Weight332.39 g/mol
Exact Mass332.17
IUPAC Name4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(-c2cccc(C3OC34CCC(F)(F)CC4)c2)cn1
InChIInChI=1S/C19H22F2N2O/c1-13(2)23-12-16(11-22-23)14-4-3-5-15(10-14)17-18(24-17)6-8-19(20,21)9-7-18/h3-5,10-13,17H,6-9H2,1-2H3
InChIKeyNPATYUOMBZXHAY-UHFFFAOYSA-N
XLogP5.15
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole (CID 121281105) is 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole is CC(C)n1cc(-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-propan-2-ylpyrazole?
The InChIKey is NPATYUOMBZXHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O/c1-13(2)23-12-16(11-22-23)14-4-3-5-15(10-14)17-18(24-17)6-8-19(20,21)9-7-18/h3-5,10-13,17H,6-9H2,1-2H3.
What are the key properties of 4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole?
4-[3-(6,6-difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-propan-2-ylpyrazole has a molecular weight of 332.39 g/mol, XLogP of 5.15, 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-propan-2-ylpyrazole is sourced from PubChem (CID 121281105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).