4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole

C13H15BrN2O2S — CID 56946062

IUPAC4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2S/c1-9-13(10(2)16(3)15-9)8-19(17,18)12-6-4-11(14)5-7-12/h4-7H,8H2,1-3H3
InChIKeyIWTVPKSARXCTEA-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.77
Rot. Bonds3

About 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole

4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole (PubChem CID 56946062) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole
PubChem CID56946062
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2S/c1-9-13(10(2)16(3)15-9)8-19(17,18)12-6-4-11(14)5-7-12/h4-7H,8H2,1-3H3
InChIKeyIWTVPKSARXCTEA-UHFFFAOYSA-N
XLogP2.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole (CID 56946062) is 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole?
The InChIKey is IWTVPKSARXCTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-9-13(10(2)16(3)15-9)8-19(17,18)12-6-4-11(14)5-7-12/h4-7H,8H2,1-3H3.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole?
4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole has a molecular weight of 343.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 56946062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).