N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C12H14BrN3O2S — CID 3682492

IUPACN-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3O2S/c1-8-12(9(2)16(3)14-8)19(17,18)15-11-6-4-10(13)5-7-11/h4-7,15H,1-3H3
InChIKeyJCHYORUQSRFBBU-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.60
Rot. Bonds3

About N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 3682492) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID3682492
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC NameN-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3O2S/c1-8-12(9(2)16(3)14-8)19(17,18)15-11-6-4-10(13)5-7-11/h4-7,15H,1-3H3
InChIKeyJCHYORUQSRFBBU-UHFFFAOYSA-N
XLogP2.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 3682492) is N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is JCHYORUQSRFBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-8-12(9(2)16(3)14-8)19(17,18)15-11-6-4-10(13)5-7-11/h4-7,15H,1-3H3.
What are the key properties of N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 344.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 3682492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).