1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide

C12H13BrFN3O2S — CID 81340439

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2cc(F)cc(Br)c2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C12H13BrFN3O2S/c1-7-12(20(15,18)19)8(2)17(16-7)6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3,(H2,15,18,19)
InChIKeyQQBRRQXJVYIGSQ-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.10
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide

1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 81340439) has the molecular formula C12H13BrFN3O2S and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID81340439
Molecular FormulaC12H13BrFN3O2S
Molecular Weight362.22 g/mol
Exact Mass360.99
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2cc(F)cc(Br)c2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C12H13BrFN3O2S/c1-7-12(20(15,18)19)8(2)17(16-7)6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3,(H2,15,18,19)
InChIKeyQQBRRQXJVYIGSQ-UHFFFAOYSA-N
XLogP2.10
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 81340439) is 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(Cc2cc(F)cc(Br)c2)c(C)c1S(N)(=O)=O.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is QQBRRQXJVYIGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S/c1-7-12(20(15,18)19)8(2)17(16-7)6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3,(H2,15,18,19).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 362.22 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 81340439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).