1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole

C13H12F2N2O — CID 57163158

IUPAC1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole
SMILESCC(n1cccn1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C13H12F2N2O/c1-9(17-6-2-5-16-17)13(8-18-13)11-4-3-10(14)7-12(11)15/h2-7,9H,8H2,1H3/t9?,13-/m1/s1
InChIKeyDOGZLFOUQNLHEG-WCRCJTMVSA-N
MW250.25 g/mol
LogP2.65
Rot. Bonds3

About 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole

1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole (PubChem CID 57163158) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole.

Molecular Properties

Compound Name1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole
PubChem CID57163158
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole
SMILESCC(n1cccn1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C13H12F2N2O/c1-9(17-6-2-5-16-17)13(8-18-13)11-4-3-10(14)7-12(11)15/h2-7,9H,8H2,1H3/t9?,13-/m1/s1
InChIKeyDOGZLFOUQNLHEG-WCRCJTMVSA-N
XLogP2.65
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.65
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 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole?
The IUPAC name of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole (CID 57163158) is 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole.
What is the SMILES notation for 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole?
The canonical SMILES for 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole is CC(n1cccn1)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole?
The InChIKey is DOGZLFOUQNLHEG-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-9(17-6-2-5-16-17)13(8-18-13)11-4-3-10(14)7-12(11)15/h2-7,9H,8H2,1H3/t9?,13-/m1/s1.
What are the key properties of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole?
1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole has a molecular weight of 250.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole is sourced from PubChem (CID 57163158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).