2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone

C14H15N3O3S — CID 23906561

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)CSc2nc3ccccc3o2)C(C)(O)C1
InChIInChI=1S/C14H15N3O3S/c1-9-7-14(2,19)17(16-9)12(18)8-21-13-15-10-5-3-4-6-11(10)20-13/h3-6,19H,7-8H2,1-2H3
InChIKeyZJLSVELKUKBIQG-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.24
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone (PubChem CID 23906561) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone
PubChem CID23906561
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)CSc2nc3ccccc3o2)C(C)(O)C1
InChIInChI=1S/C14H15N3O3S/c1-9-7-14(2,19)17(16-9)12(18)8-21-13-15-10-5-3-4-6-11(10)20-13/h3-6,19H,7-8H2,1-2H3
InChIKeyZJLSVELKUKBIQG-UHFFFAOYSA-N
XLogP2.24
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
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CID 602357
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
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CID 9458118
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2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone (CID 23906561) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone is CC1=NN(C(=O)CSc2nc3ccccc3o2)C(C)(O)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone?
The InChIKey is ZJLSVELKUKBIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-7-14(2,19)17(16-9)12(18)8-21-13-15-10-5-3-4-6-11(10)20-13/h3-6,19H,7-8H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone has a molecular weight of 305.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)ethanone is sourced from PubChem (CID 23906561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).