2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol

C13H23N3O4S — CID 170445431

IUPAC2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol
SMILESCc1c(OC2CCN(S(C)(=O)=O)CC2)nn(CCO)c1C
InChIInChI=1S/C13H23N3O4S/c1-10-11(2)16(8-9-17)14-13(10)20-12-4-6-15(7-5-12)21(3,18)19/h12,17H,4-9H2,1-3H3
InChIKeyRCQAITSHYNCOSI-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.30
Rot. Bonds5

About 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol

2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol (PubChem CID 170445431) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol
PubChem CID170445431
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol
SMILESCc1c(OC2CCN(S(C)(=O)=O)CC2)nn(CCO)c1C
InChIInChI=1S/C13H23N3O4S/c1-10-11(2)16(8-9-17)14-13(10)20-12-4-6-15(7-5-12)21(3,18)19/h12,17H,4-9H2,1-3H3
InChIKeyRCQAITSHYNCOSI-UHFFFAOYSA-N
XLogP0.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol?
The IUPAC name of 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol (CID 170445431) is 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol is Cc1c(OC2CCN(S(C)(=O)=O)CC2)nn(CCO)c1C.
What is the InChIKey of 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol?
The InChIKey is RCQAITSHYNCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10-11(2)16(8-9-17)14-13(10)20-12-4-6-15(7-5-12)21(3,18)19/h12,17H,4-9H2,1-3H3.
What are the key properties of 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol?
2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol has a molecular weight of 317.41 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-1-yl]ethanol is sourced from PubChem (CID 170445431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).