4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole

C12H9BrF2N2O2S — CID 174313098

IUPAC4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
SMILESO=S(=O)(CC(F)=Cc1ccccc1F)c1[nH]ncc1Br
InChIInChI=1S/C12H9BrF2N2O2S/c13-10-6-16-17-12(10)20(18,19)7-9(14)5-8-3-1-2-4-11(8)15/h1-6H,7H2,(H,16,17)
InChIKeyALSWYHPMSQAKRL-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.10
Rot. Bonds4

About 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole

4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole (PubChem CID 174313098) has the molecular formula C12H9BrF2N2O2S and a molecular weight of 363.18 g/mol. Its IUPAC name is 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
PubChem CID174313098
Molecular FormulaC12H9BrF2N2O2S
Molecular Weight363.18 g/mol
Exact Mass361.95
IUPAC Name4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
SMILESO=S(=O)(CC(F)=Cc1ccccc1F)c1[nH]ncc1Br
InChIInChI=1S/C12H9BrF2N2O2S/c13-10-6-16-17-12(10)20(18,19)7-9(14)5-8-3-1-2-4-11(8)15/h1-6H,7H2,(H,16,17)
InChIKeyALSWYHPMSQAKRL-UHFFFAOYSA-N
XLogP3.10
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The IUPAC name of 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole (CID 174313098) is 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The canonical SMILES for 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole is O=S(=O)(CC(F)=Cc1ccccc1F)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The InChIKey is ALSWYHPMSQAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2S/c13-10-6-16-17-12(10)20(18,19)7-9(14)5-8-3-1-2-4-11(8)15/h1-6H,7H2,(H,16,17).
What are the key properties of 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole has a molecular weight of 363.18 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-fluoro-3-(2-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole is sourced from PubChem (CID 174313098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).