4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole

C20H14F4N2O2S — CID 19355456

IUPAC4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(C#CC(c2ccc(F)cc2)c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C20H14F4N2O2S/c1-29(27,28)16-9-2-13(3-10-16)4-11-17(14-5-7-15(21)8-6-14)18-12-25-26-19(18)20(22,23)24/h2-3,5-10,12,17H,1H3,(H,25,26)
InChIKeyTUROVXYAFLXXFK-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.15
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole

4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19355456) has the molecular formula C20H14F4N2O2S and a molecular weight of 422.40 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19355456
Molecular FormulaC20H14F4N2O2S
Molecular Weight422.40 g/mol
Exact Mass422.07
IUPAC Name4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(C#CC(c2ccc(F)cc2)c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C20H14F4N2O2S/c1-29(27,28)16-9-2-13(3-10-16)4-11-17(14-5-7-15(21)8-6-14)18-12-25-26-19(18)20(22,23)24/h2-3,5-10,12,17H,1H3,(H,25,26)
InChIKeyTUROVXYAFLXXFK-UHFFFAOYSA-N
XLogP4.15
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(benzenesulfonyl)phenyl]-1H-pyrazole
CID 2806203
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1H-pyrazole
CID 15380227
5-(1,1,2,2,3,3-Hexafluoropropyl)-4-(p-tolylsulfonyl)-1h-pyrazole
CID 129795002
3-fluoro-4-[4-(1H-pyrazol-5-yl)phenyl]benzenesulfonamide
CID 56716593
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-pyrazole;2,2,2-trifluoroacetic acid
CID 117076422
5-[(4-cyclohexylphenyl)sulfonylmethyl]-1H-pyrazole
CID 132314539
4-(4-fluorophenyl)-3-[4-(methylthio)phenyl]-5-(trifluoromethyl)-1H-pyrazole
CID 15380221
4-(4-fluorophenyl)-3-[4-(methylthio)phenyl]-1H-pyrazole
CID 15380226
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 17817049
4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrazole
CID 19355212
4-(4-fluoro-2-methylphenyl)-5-(4-methylsulfonylphenyl)-1H-pyrazole
CID 19355214

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole (CID 19355456) is 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole is CS(=O)(=O)c1ccc(C#CC(c2ccc(F)cc2)c2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is TUROVXYAFLXXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O2S/c1-29(27,28)16-9-2-13(3-10-16)4-11-17(14-5-7-15(21)8-6-14)18-12-25-26-19(18)20(22,23)24/h2-3,5-10,12,17H,1H3,(H,25,26).
What are the key properties of 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole?
4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 422.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-ynyl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19355456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).