3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid

C13H19BrN2O4S — CID 115337855

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCCc1nn(CC)c(CC2(C(=O)O)CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C13H19BrN2O4S/c1-3-9-11(14)10(16(4-2)15-9)7-13(12(17)18)5-6-21(19,20)8-13/h3-8H2,1-2H3,(H,17,18)
InChIKeyPZBOOPDXMWKKIL-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.66
Rot. Bonds5

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 115337855) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID115337855
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCCc1nn(CC)c(CC2(C(=O)O)CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C13H19BrN2O4S/c1-3-9-11(14)10(16(4-2)15-9)7-13(12(17)18)5-6-21(19,20)8-13/h3-8H2,1-2H3,(H,17,18)
InChIKeyPZBOOPDXMWKKIL-UHFFFAOYSA-N
XLogP1.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 115337855) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid is CCc1nn(CC)c(CC2(C(=O)O)CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is PZBOOPDXMWKKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-3-9-11(14)10(16(4-2)15-9)7-13(12(17)18)5-6-21(19,20)8-13/h3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 379.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 115337855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).