[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone

C12H10N2O2 — CID 915494

IUPAC[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1-c1ccccc1)[C@@H]1CO1
InChIInChI=1S/C12H10N2O2/c15-12(10-7-16-10)11-9(6-13-14-11)8-4-2-1-3-5-8/h1-6,10H,7H2,(H,13,14)/t10-/m0/s1
InChIKeyPLRHAFUEBURSIK-JTQLQIEISA-N
MW214.22 g/mol
LogP1.66
Rot. Bonds3

About [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone

[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 915494) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID915494
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1-c1ccccc1)[C@@H]1CO1
InChIInChI=1S/C12H10N2O2/c15-12(10-7-16-10)11-9(6-13-14-11)8-4-2-1-3-5-8/h1-6,10H,7H2,(H,13,14)/t10-/m0/s1
InChIKeyPLRHAFUEBURSIK-JTQLQIEISA-N
XLogP1.66
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)
CID 158208821
oxiran-2-yl(phenyl)methanone
CID 11788375
4-phenyl-N-(4-phenyl-1,3-oxazol-2-yl)-1H-pyrazole-5-carboxamide
CID 56931051
(4-phenyl-1H-pyrazol-5-yl) hydrogen carbonate
CID 70365113
6-oxo-4-phenyl-1H-pyridazine-5-carboxylic acid
CID 39202461
[2-(oxirane-2-carbonyl)phenyl]-(oxiran-2-yl)methanone
CID 141300855
(2-hydroxyphenyl)-(oxiran-2-yl)methanone
CID 10820908
(2S)-2-hydroxy-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95197316
4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 56741084
4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one
CID 168688854
2-cyclopentyl-N-(4-phenyl-1H-pyrazol-5-yl)pyrazole-3-carboxamide
CID 167838088
5-methyl-4-phenyl-1H-pyrazole;phosphoric acid
CID 154878944

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone (CID 915494) is [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1[nH]ncc1-c1ccccc1)[C@@H]1CO1.
What is the InChIKey of [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is PLRHAFUEBURSIK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10N2O2/c15-12(10-7-16-10)11-9(6-13-14-11)8-4-2-1-3-5-8/h1-6,10H,7H2,(H,13,14)/t10-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone?
[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 214.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 915494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).