1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole

C12H9F3N2O2S — CID 174725857

IUPAC1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole
SMILESO=S(=O)(CC=Cc1cc(F)c(F)cc1F)n1cccn1
InChIInChI=1S/C12H9F3N2O2S/c13-10-8-12(15)11(14)7-9(10)3-1-6-20(18,19)17-5-2-4-16-17/h1-5,7-8H,6H2
InChIKeyOINNKSVARVNHAW-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.19
Rot. Bonds4

About 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole

1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole (PubChem CID 174725857) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole.

Molecular Properties

Compound Name1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole
PubChem CID174725857
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole
SMILESO=S(=O)(CC=Cc1cc(F)c(F)cc1F)n1cccn1
InChIInChI=1S/C12H9F3N2O2S/c13-10-8-12(15)11(14)7-9(10)3-1-6-20(18,19)17-5-2-4-16-17/h1-5,7-8H,6H2
InChIKeyOINNKSVARVNHAW-UHFFFAOYSA-N
XLogP2.19
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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1-(2,4,5-Trifluorophenyl)sulfonylpyrazole
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1-[1-(2,4,5-Trifluorophenyl)prop-2-enylsulfonyl]pyrazole
CID 174725860

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
The IUPAC name of 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole (CID 174725857) is 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole.
What is the SMILES notation for 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
The canonical SMILES for 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole is O=S(=O)(CC=Cc1cc(F)c(F)cc1F)n1cccn1.
What is the InChIKey of 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
The InChIKey is OINNKSVARVNHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-10-8-12(15)11(14)7-9(10)3-1-6-20(18,19)17-5-2-4-16-17/h1-5,7-8H,6H2.
What are the key properties of 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole has a molecular weight of 302.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole is sourced from PubChem (CID 174725857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).