3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole

C26H34N2O2S2 — CID 2136470

IUPAC3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccccc1
InChIInChI=1S/C26H34N2O2S2/c1-16(2)21-14-23(17(3)4)26(24(15-21)18(5)6)32(29,30)28-20(8)25(19(7)27-28)31-22-12-10-9-11-13-22/h9-18H,1-8H3
InChIKeyZETWYCAKXKLAAE-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.26
Rot. Bonds7

About 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole

3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole (PubChem CID 2136470) has the molecular formula C26H34N2O2S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole
PubChem CID2136470
Molecular FormulaC26H34N2O2S2
Molecular Weight470.70 g/mol
Exact Mass470.21
IUPAC Name3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccccc1
InChIInChI=1S/C26H34N2O2S2/c1-16(2)21-14-23(17(3)4)26(24(15-21)18(5)6)32(29,30)28-20(8)25(19(7)27-28)31-22-12-10-9-11-13-22/h9-18H,1-8H3
InChIKeyZETWYCAKXKLAAE-UHFFFAOYSA-N
XLogP7.26
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole (CID 2136470) is 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole is Cc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
The InChIKey is ZETWYCAKXKLAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S2/c1-16(2)21-14-23(17(3)4)26(24(15-21)18(5)6)32(29,30)28-20(8)25(19(7)27-28)31-22-12-10-9-11-13-22/h9-18H,1-8H3.
What are the key properties of 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole has a molecular weight of 470.70 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenylsulfanyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole is sourced from PubChem (CID 2136470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).