3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide

C13H14N2O2S — CID 3696359

IUPAC3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nccc2-c2ccccc2)C1
InChIInChI=1S/C13H14N2O2S/c16-18(17)9-7-12(10-18)15-13(6-8-14-15)11-4-2-1-3-5-11/h1-6,8,12H,7,9-10H2
InChIKeyUKQUHOKXELTOTE-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.91
Rot. Bonds2

About 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide

3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide (PubChem CID 3696359) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide
PubChem CID3696359
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nccc2-c2ccccc2)C1
InChIInChI=1S/C13H14N2O2S/c16-18(17)9-7-12(10-18)15-13(6-8-14-15)11-4-2-1-3-5-11/h1-6,8,12H,7,9-10H2
InChIKeyUKQUHOKXELTOTE-UHFFFAOYSA-N
XLogP1.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-allyl-N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}tetrahydrothiophen-3-amine 1,1-dioxide
CID 16188720
US11072617, Example 90M26
CID 138585840
US11072617, Example 31M18
CID 138585875
3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
CID 6053778
1-ethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 29089857
4-(1-Methyl-1H-pyrazol-3-yl)-benzenesulfonyl chloride
CID 24229467
3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
CID 6268866
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309369
3-[(E)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
CID 44309382
1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309621
2-(1,3-Diphenylpyrazol-4-yl)-4,5-dihydro-1,3-thiazole
CID 50907938
3-(Ethylsulfonylmethyl)-1-(3-fluorophenyl)pyrazole
CID 53582987

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide (CID 3696359) is 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(n2nccc2-c2ccccc2)C1.
What is the InChIKey of 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is UKQUHOKXELTOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-18(17)9-7-12(10-18)15-13(6-8-14-15)11-4-2-1-3-5-11/h1-6,8,12H,7,9-10H2.
What are the key properties of 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide?
3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 262.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylpyrazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 3696359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).