1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride

C8H10BrClN2O2S — CID 82912231

IUPAC1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESC=C(Br)Cn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H10BrClN2O2S/c1-5(9)4-12-7(3)8(6(2)11-12)15(10,13)14/h1,4H2,2-3H3
InChIKeyQAEMKGHKJDVVGV-UHFFFAOYSA-N
MW313.60 g/mol
LogP2.34
Rot. Bonds3

About 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride

1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 82912231) has the molecular formula C8H10BrClN2O2S and a molecular weight of 313.60 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID82912231
Molecular FormulaC8H10BrClN2O2S
Molecular Weight313.60 g/mol
Exact Mass311.93
IUPAC Name1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESC=C(Br)Cn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H10BrClN2O2S/c1-5(9)4-12-7(3)8(6(2)11-12)15(10,13)14/h1,4H2,2-3H3
InChIKeyQAEMKGHKJDVVGV-UHFFFAOYSA-N
XLogP2.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.60
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 82912231) is 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride is C=C(Br)Cn1nc(C)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is QAEMKGHKJDVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O2S/c1-5(9)4-12-7(3)8(6(2)11-12)15(10,13)14/h1,4H2,2-3H3.
What are the key properties of 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 313.60 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82912231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).