3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole

C18H24N2O2S — CID 75522188

IUPAC3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc(CS(=O)CC3CCCCO3)cc2)n1
InChIInChI=1S/C18H24N2O2S/c1-14-11-15(2)20(19-14)17-8-6-16(7-9-17)12-23(21)13-18-5-3-4-10-22-18/h6-9,11,18H,3-5,10,12-13H2,1-2H3
InChIKeyXSLUTZWWAPLZCT-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.31
Rot. Bonds5

About 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole

3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole (PubChem CID 75522188) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole
PubChem CID75522188
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc(CS(=O)CC3CCCCO3)cc2)n1
InChIInChI=1S/C18H24N2O2S/c1-14-11-15(2)20(19-14)17-8-6-16(7-9-17)12-23(21)13-18-5-3-4-10-22-18/h6-9,11,18H,3-5,10,12-13H2,1-2H3
InChIKeyXSLUTZWWAPLZCT-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole (CID 75522188) is 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole is Cc1cc(C)n(-c2ccc(CS(=O)CC3CCCCO3)cc2)n1.
What is the InChIKey of 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole?
The InChIKey is XSLUTZWWAPLZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-14-11-15(2)20(19-14)17-8-6-16(7-9-17)12-23(21)13-18-5-3-4-10-22-18/h6-9,11,18H,3-5,10,12-13H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole?
3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole has a molecular weight of 332.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole is sourced from PubChem (CID 75522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).