1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C18H17FN2OS — CID 11709663

IUPAC1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCSc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H17FN2OS/c1-12(22)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(23-2)10-6-13/h3-10,18H,11H2,1-2H3
InChIKeyYTXPSXPDRDNSJL-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.25
Rot. Bonds3

About 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 11709663) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID11709663
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCSc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H17FN2OS/c1-12(22)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(23-2)10-6-13/h3-10,18H,11H2,1-2H3
InChIKeyYTXPSXPDRDNSJL-UHFFFAOYSA-N
XLogP4.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 11709663) is 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CSc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YTXPSXPDRDNSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-12(22)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(23-2)10-6-13/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 328.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 11709663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).