[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone

C13H13FN2O2 — CID 7613832

IUPAC[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone
SMILESC[C@@]1(C(=O)C2=NNC[C@@H]2c2ccc(F)cc2)CO1
InChIInChI=1S/C13H13FN2O2/c1-13(7-18-13)12(17)11-10(6-15-16-11)8-2-4-9(14)5-3-8/h2-5,10,15H,6-7H2,1H3/t10-,13+/m1/s1
InChIKeyHQMBPIIEHREQTQ-MFKMUULPSA-N
MW248.26 g/mol
LogP1.23
Rot. Bonds3

About [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone

[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone (PubChem CID 7613832) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone
PubChem CID7613832
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone
SMILESC[C@@]1(C(=O)C2=NNC[C@@H]2c2ccc(F)cc2)CO1
InChIInChI=1S/C13H13FN2O2/c1-13(7-18-13)12(17)11-10(6-15-16-11)8-2-4-9(14)5-3-8/h2-5,10,15H,6-7H2,1H3/t10-,13+/m1/s1
InChIKeyHQMBPIIEHREQTQ-MFKMUULPSA-N
XLogP1.23
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone?
The IUPAC name of [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone (CID 7613832) is [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone.
What is the SMILES notation for [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone?
The canonical SMILES for [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone is C[C@@]1(C(=O)C2=NNC[C@@H]2c2ccc(F)cc2)CO1.
What is the InChIKey of [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone?
The InChIKey is HQMBPIIEHREQTQ-MFKMUULPSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-13(7-18-13)12(17)11-10(6-15-16-11)8-2-4-9(14)5-3-8/h2-5,10,15H,6-7H2,1H3/t10-,13+/m1/s1.
What are the key properties of [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone?
[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone has a molecular weight of 248.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone is sourced from PubChem (CID 7613832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).