1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole

C13H23N3O4S2 — CID 90594387

IUPAC1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C13H23N3O4S2/c1-9(2)8-21(17,18)12-6-16(7-12)22(19,20)13-10(3)14-15(5)11(13)4/h9,12H,6-8H2,1-5H3
InChIKeyOYDOPWHFYDNBKA-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.48
Rot. Bonds5

About 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole

1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole (PubChem CID 90594387) has the molecular formula C13H23N3O4S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole.

Molecular Properties

Compound Name1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole
PubChem CID90594387
Molecular FormulaC13H23N3O4S2
Molecular Weight349.48 g/mol
Exact Mass349.11
IUPAC Name1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C13H23N3O4S2/c1-9(2)8-21(17,18)12-6-16(7-12)22(19,20)13-10(3)14-15(5)11(13)4/h9,12H,6-8H2,1-5H3
InChIKeyOYDOPWHFYDNBKA-UHFFFAOYSA-N
XLogP0.48
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole?
The IUPAC name of 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole (CID 90594387) is 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole.
What is the SMILES notation for 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole?
The canonical SMILES for 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole is Cc1nn(C)c(C)c1S(=O)(=O)N1CC(S(=O)(=O)CC(C)C)C1.
What is the InChIKey of 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole?
The InChIKey is OYDOPWHFYDNBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S2/c1-9(2)8-21(17,18)12-6-16(7-12)22(19,20)13-10(3)14-15(5)11(13)4/h9,12H,6-8H2,1-5H3.
What are the key properties of 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole?
1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole has a molecular weight of 349.48 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-4-[3-(2-methylpropylsulfonyl)azetidin-1-yl]sulfonylpyrazole is sourced from PubChem (CID 90594387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).