3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole

C11H18N2O3S — CID 164633327

IUPAC3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CS(=O)(=O)[C@H]2CCOC2)n1
InChIInChI=1S/C11H18N2O3S/c1-9(2)13-5-3-10(12-13)8-17(14,15)11-4-6-16-7-11/h3,5,9,11H,4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyBIBARYMEHMMIIF-NSHDSACASA-N
MW258.34 g/mol
LogP1.17
Rot. Bonds4

About 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole

3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole (PubChem CID 164633327) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole
PubChem CID164633327
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CS(=O)(=O)[C@H]2CCOC2)n1
InChIInChI=1S/C11H18N2O3S/c1-9(2)13-5-3-10(12-13)8-17(14,15)11-4-6-16-7-11/h3,5,9,11H,4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyBIBARYMEHMMIIF-NSHDSACASA-N
XLogP1.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole (CID 164633327) is 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(CS(=O)(=O)[C@H]2CCOC2)n1.
What is the InChIKey of 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole?
The InChIKey is BIBARYMEHMMIIF-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-9(2)13-5-3-10(12-13)8-17(14,15)11-4-6-16-7-11/h3,5,9,11H,4,6-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole?
3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole has a molecular weight of 258.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 164633327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).