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

C12H9ClF2N2O2S — CID 174315155

IUPAC4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
SMILESO=S(=O)(CC(F)=Cc1cccc(F)c1)c1[nH]ncc1Cl
InChIInChI=1S/C12H9ClF2N2O2S/c13-11-6-16-17-12(11)20(18,19)7-10(15)5-8-2-1-3-9(14)4-8/h1-6H,7H2,(H,16,17)
InChIKeyVCGGFZGJFFMDJG-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.99
Rot. Bonds4

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

4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole (PubChem CID 174315155) has the molecular formula C12H9ClF2N2O2S and a molecular weight of 318.73 g/mol. Its IUPAC name is 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
PubChem CID174315155
Molecular FormulaC12H9ClF2N2O2S
Molecular Weight318.73 g/mol
Exact Mass318.00
IUPAC Name4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
SMILESO=S(=O)(CC(F)=Cc1cccc(F)c1)c1[nH]ncc1Cl
InChIInChI=1S/C12H9ClF2N2O2S/c13-11-6-16-17-12(11)20(18,19)7-10(15)5-8-2-1-3-9(14)4-8/h1-6H,7H2,(H,16,17)
InChIKeyVCGGFZGJFFMDJG-UHFFFAOYSA-N
XLogP2.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The IUPAC name of 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole (CID 174315155) is 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole.
What is the SMILES notation for 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The canonical SMILES for 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole is O=S(=O)(CC(F)=Cc1cccc(F)c1)c1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The InChIKey is VCGGFZGJFFMDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2S/c13-11-6-16-17-12(11)20(18,19)7-10(15)5-8-2-1-3-9(14)4-8/h1-6H,7H2,(H,16,17).
What are the key properties of 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole has a molecular weight of 318.73 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole is sourced from PubChem (CID 174315155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).