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

C12H9F3N2O2S — CID 174725860

IUPAC1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole
SMILESC=CC(c1cc(F)c(F)cc1F)S(=O)(=O)n1cccn1
InChIInChI=1S/C12H9F3N2O2S/c1-2-12(20(18,19)17-5-3-4-16-17)8-6-10(14)11(15)7-9(8)13/h2-7,12H,1H2
InChIKeySUHGYGIFKLRGRT-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.41
Rot. Bonds4

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

1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole (PubChem CID 174725860) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole.

Molecular Properties

Compound Name1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole
PubChem CID174725860
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole
SMILESC=CC(c1cc(F)c(F)cc1F)S(=O)(=O)n1cccn1
InChIInChI=1S/C12H9F3N2O2S/c1-2-12(20(18,19)17-5-3-4-16-17)8-6-10(14)11(15)7-9(8)13/h2-7,12H,1H2
InChIKeySUHGYGIFKLRGRT-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 320750
CID 320750
CID 4657111
CID 4657111
CID 6463098
CID 6463098
CID 6466723
CID 6466723
CID 16004554
CID 16004554
CID 14361422
CID 14361422
CID 15932794
CID 15932794
CID 1094931
CID 1094931
CID 15129834
CID 15129834
CID 54004047
CID 54004047
CID 89544349
CID 89544349
CID 161296830
CID 161296830

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
The IUPAC name of 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole (CID 174725860) is 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole.
What is the SMILES notation for 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
The canonical SMILES for 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole is C=CC(c1cc(F)c(F)cc1F)S(=O)(=O)n1cccn1.
What is the InChIKey of 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
The InChIKey is SUHGYGIFKLRGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-2-12(20(18,19)17-5-3-4-16-17)8-6-10(14)11(15)7-9(8)13/h2-7,12H,1H2.
What are the key properties of 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole?
1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole has a molecular weight of 302.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,5-trifluorophenyl)prop-2-enylsulfonyl]pyrazole is sourced from PubChem (CID 174725860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).