4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole

C20H14F4N2S — CID 15380223

IUPAC4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole
SMILESC#CCn1nc(-c2ccc(SC)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C20H14F4N2S/c1-3-12-26-19(20(22,23)24)17(13-4-8-15(21)9-5-13)18(25-26)14-6-10-16(27-2)11-7-14/h1,4-11H,12H2,2H3
InChIKeyQNRMLOLPQJUBRS-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.73
Rot. Bonds4

About 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole

4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole (PubChem CID 15380223) has the molecular formula C20H14F4N2S and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole
PubChem CID15380223
Molecular FormulaC20H14F4N2S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole
SMILESC#CCn1nc(-c2ccc(SC)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C20H14F4N2S/c1-3-12-26-19(20(22,23)24)17(13-4-8-15(21)9-5-13)18(25-26)14-6-10-16(27-2)11-7-14/h1,4-11H,12H2,2H3
InChIKeyQNRMLOLPQJUBRS-UHFFFAOYSA-N
XLogP5.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole (CID 15380223) is 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole is C#CCn1nc(-c2ccc(SC)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole?
The InChIKey is QNRMLOLPQJUBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2S/c1-3-12-26-19(20(22,23)24)17(13-4-8-15(21)9-5-13)18(25-26)14-6-10-16(27-2)11-7-14/h1,4-11H,12H2,2H3.
What are the key properties of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole?
4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole has a molecular weight of 390.41 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15380223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).