4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole

C15H27N3O2S — CID 176871046

IUPAC4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole
SMILESCC(C)(C)c1cnn(C2CN(S(C)(=O)=O)C2)c1C(C)(C)C
InChIInChI=1S/C15H27N3O2S/c1-14(2,3)12-8-16-18(13(12)15(4,5)6)11-9-17(10-11)21(7,19)20/h8,11H,9-10H2,1-7H3
InChIKeyPIYSSHKEGORZRH-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.29
Rot. Bonds2

About 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole

4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole (PubChem CID 176871046) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole.

Molecular Properties

Compound Name4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole
PubChem CID176871046
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole
SMILESCC(C)(C)c1cnn(C2CN(S(C)(=O)=O)C2)c1C(C)(C)C
InChIInChI=1S/C15H27N3O2S/c1-14(2,3)12-8-16-18(13(12)15(4,5)6)11-9-17(10-11)21(7,19)20/h8,11H,9-10H2,1-7H3
InChIKeyPIYSSHKEGORZRH-UHFFFAOYSA-N
XLogP2.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole?
The IUPAC name of 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole (CID 176871046) is 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole.
What is the SMILES notation for 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole?
The canonical SMILES for 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole is CC(C)(C)c1cnn(C2CN(S(C)(=O)=O)C2)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole?
The InChIKey is PIYSSHKEGORZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-14(2,3)12-8-16-18(13(12)15(4,5)6)11-9-17(10-11)21(7,19)20/h8,11H,9-10H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole?
4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole has a molecular weight of 313.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole is sourced from PubChem (CID 176871046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).