2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C11H16BrN3O3S — CID 35334633

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1Br
InChIInChI=1S/C11H16BrN3O3S/c1-7-11(12)8(2)15(14-7)5-10(16)13-9-3-4-19(17,18)6-9/h9H,3-6H2,1-2H3,(H,13,16)/t9-/m0/s1
InChIKeyAGAJTJXWTBLWBE-VIFPVBQESA-N
MW350.24 g/mol
LogP0.57
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 35334633) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID35334633
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1Br
InChIInChI=1S/C11H16BrN3O3S/c1-7-11(12)8(2)15(14-7)5-10(16)13-9-3-4-19(17,18)6-9/h9H,3-6H2,1-2H3,(H,13,16)/t9-/m0/s1
InChIKeyAGAJTJXWTBLWBE-VIFPVBQESA-N
XLogP0.57
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45147569
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 95153079
2-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95139844
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19561565
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95612923
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2471558
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-2-(4-methyl-1,3-thiazol-5-yl)acetamide
CID 110679622

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 35334633) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is AGAJTJXWTBLWBE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-7-11(12)8(2)15(14-7)5-10(16)13-9-3-4-19(17,18)6-9/h9H,3-6H2,1-2H3,(H,13,16)/t9-/m0/s1.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 350.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 35334633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).