1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole

C13H12F2N2O — CID 10538617

IUPAC1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole
SMILESC[C@@H]1O[C@@]1(Cn1cccn1)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N2O/c1-9-13(18-9,8-17-6-2-5-16-17)11-4-3-10(14)7-12(11)15/h2-7,9H,8H2,1H3/t9-,13+/m0/s1
InChIKeyWSFXQEHLTRRUMB-TVQRCGJNSA-N
MW250.25 g/mol
LogP2.48
Rot. Bonds3

About 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole

1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole (PubChem CID 10538617) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole
PubChem CID10538617
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole
SMILESC[C@@H]1O[C@@]1(Cn1cccn1)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N2O/c1-9-13(18-9,8-17-6-2-5-16-17)11-4-3-10(14)7-12(11)15/h2-7,9H,8H2,1H3/t9-,13+/m0/s1
InChIKeyWSFXQEHLTRRUMB-TVQRCGJNSA-N
XLogP2.48
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 ≤ 52.48
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-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole?
The IUPAC name of 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole (CID 10538617) is 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole?
The canonical SMILES for 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole is C[C@@H]1O[C@@]1(Cn1cccn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole?
The InChIKey is WSFXQEHLTRRUMB-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-9-13(18-9,8-17-6-2-5-16-17)11-4-3-10(14)7-12(11)15/h2-7,9H,8H2,1H3/t9-,13+/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole?
1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole has a molecular weight of 250.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole is sourced from PubChem (CID 10538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).