N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide

C12H14BrN3O2S — CID 22206690

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1ccc(Cn2cc(Br)c(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C12H14BrN3O2S/c1-9-3-5-10(6-4-9)7-16-8-11(13)12(14-16)15-19(2,17)18/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyXSRNEXQESYLGLU-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.37
Rot. Bonds4

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 22206690) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide
PubChem CID22206690
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1ccc(Cn2cc(Br)c(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C12H14BrN3O2S/c1-9-3-5-10(6-4-9)7-16-8-11(13)12(14-16)15-19(2,17)18/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyXSRNEXQESYLGLU-UHFFFAOYSA-N
XLogP2.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide (CID 22206690) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide is Cc1ccc(Cn2cc(Br)c(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is XSRNEXQESYLGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-9-3-5-10(6-4-9)7-16-8-11(13)12(14-16)15-19(2,17)18/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 344.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 22206690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).