3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide

C12H18BrN3O3S — CID 45147635

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1nn(CCC(=O)NC2CCS(=O)(=O)C2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O3S/c1-8-12(13)9(2)16(15-8)5-3-11(17)14-10-4-6-20(18,19)7-10/h10H,3-7H2,1-2H3,(H,14,17)
InChIKeyWSOIXHALZAEKMT-UHFFFAOYSA-N
MW364.27 g/mol
LogP0.96
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 45147635) has the molecular formula C12H18BrN3O3S and a molecular weight of 364.27 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID45147635
Molecular FormulaC12H18BrN3O3S
Molecular Weight364.27 g/mol
Exact Mass363.03
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1nn(CCC(=O)NC2CCS(=O)(=O)C2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O3S/c1-8-12(13)9(2)16(15-8)5-3-11(17)14-10-4-6-20(18,19)7-10/h10H,3-7H2,1-2H3,(H,14,17)
InChIKeyWSOIXHALZAEKMT-UHFFFAOYSA-N
XLogP0.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 45147635) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide is Cc1nn(CCC(=O)NC2CCS(=O)(=O)C2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is WSOIXHALZAEKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S/c1-8-12(13)9(2)16(15-8)5-3-11(17)14-10-4-6-20(18,19)7-10/h10H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 364.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 45147635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).