N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide

C22H24BrN3O3S — CID 112826317

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O3S/c1-16-21(17(2)26(25-16)13-18-6-4-3-5-7-18)12-24-22(27)15-30(28,29)14-19-8-10-20(23)11-9-19/h3-11H,12-15H2,1-2H3,(H,24,27)
InChIKeyFYEYEEVJYFKSMM-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.54
Rot. Bonds8

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide (PubChem CID 112826317) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide
PubChem CID112826317
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O3S/c1-16-21(17(2)26(25-16)13-18-6-4-3-5-7-18)12-24-22(27)15-30(28,29)14-19-8-10-20(23)11-9-19/h3-11H,12-15H2,1-2H3,(H,24,27)
InChIKeyFYEYEEVJYFKSMM-UHFFFAOYSA-N
XLogP3.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide (CID 112826317) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide?
The InChIKey is FYEYEEVJYFKSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-16-21(17(2)26(25-16)13-18-6-4-3-5-7-18)12-24-22(27)15-30(28,29)14-19-8-10-20(23)11-9-19/h3-11H,12-15H2,1-2H3,(H,24,27).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide has a molecular weight of 490.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4-bromophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 112826317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).