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

C14H16N2O2 — CID 11901280

IUPAC[(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
SMILESC[C@@H]1O[C@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-9-14(2,18-9)13(17)12-11(8-15-16-12)10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3/t9-,11+,14-/m0/s1
InChIKeyQZEOHVOTGGMHDI-PXWWUCIGSA-N
MW244.29 g/mol
LogP1.48
Rot. Bonds3

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

[(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone (PubChem CID 11901280) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
PubChem CID11901280
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name[(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
SMILESC[C@@H]1O[C@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-9-14(2,18-9)13(17)12-11(8-15-16-12)10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3/t9-,11+,14-/m0/s1
InChIKeyQZEOHVOTGGMHDI-PXWWUCIGSA-N
XLogP1.48
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.48
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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Related Compounds

[(2R,3R)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 11901281
[(2R,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 919230
[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone
CID 1397764
[(4S)-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2S)-2-methyloxiran-2-yl]methanone
CID 7613832
[(2S,3R)-2,3-dimethyloxiran-2-yl]-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]methanone
CID 11471355
furan-2-yl-[4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 3159762
[(4S)-5,5-dimethyl-4-phenyl-1,4-dihydropyrazol-3-yl]-[(4R)-5,5-dimethyl-4-phenyl-1,4-dihydropyrazol-3-yl]methanone
CID 15425754
(2R,3S)-2-methyl-3-phenyloxirane-2-carboxamide
CID 11240789
(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole
CID 169235470
(3R,5R)-2,2,5-trimethyl-3-phenylpyrrolidine
CID 11137917
3-[[3-(4-chlorophenyl)sulfonyl-4,5-dihydro-1H-pyrazol-4-yl]sulfonyl]-4-phenyl-4,5-dihydro-1H-pyrazole
CID 11270937
(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one
CID 7725000

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone (CID 11901280) is [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone is C[C@@H]1O[C@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
The InChIKey is QZEOHVOTGGMHDI-PXWWUCIGSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-14(2,18-9)13(17)12-11(8-15-16-12)10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3/t9-,11+,14-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
[(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone has a molecular weight of 244.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 11901280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).