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

C12H9F3N2O2S — CID 174314572

IUPAC4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
SMILESO=S(=O)(CC=C(F)c1cccc(F)c1)c1[nH]ncc1F
InChIInChI=1S/C12H9F3N2O2S/c13-9-3-1-2-8(6-9)10(14)4-5-20(18,19)12-11(15)7-16-17-12/h1-4,6-7H,5H2,(H,16,17)
InChIKeyABEQTAMQTNGHQU-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.47
Rot. Bonds4

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

4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole (PubChem CID 174314572) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole.

Molecular Properties

Compound Name4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
PubChem CID174314572
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole
SMILESO=S(=O)(CC=C(F)c1cccc(F)c1)c1[nH]ncc1F
InChIInChI=1S/C12H9F3N2O2S/c13-9-3-1-2-8(6-9)10(14)4-5-20(18,19)12-11(15)7-16-17-12/h1-4,6-7H,5H2,(H,16,17)
InChIKeyABEQTAMQTNGHQU-UHFFFAOYSA-N
XLogP2.47
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The IUPAC name of 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole (CID 174314572) is 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole.
What is the SMILES notation for 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The canonical SMILES for 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole is O=S(=O)(CC=C(F)c1cccc(F)c1)c1[nH]ncc1F.
What is the InChIKey of 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
The InChIKey is ABEQTAMQTNGHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-9-3-1-2-8(6-9)10(14)4-5-20(18,19)12-11(15)7-16-17-12/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole?
4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole has a molecular weight of 302.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[3-fluoro-3-(3-fluorophenyl)prop-2-enyl]sulfonyl-1H-pyrazole is sourced from PubChem (CID 174314572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).