1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone

C22H19FN2OS2 — CID 7157555

IUPAC1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2OS2/c1-15-4-10-18(11-5-15)28-14-22(26)25-20(16-6-8-17(23)9-7-16)13-19(24-25)21-3-2-12-27-21/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyIXAFYHQLYQMAJG-FQEVSTJZSA-N
MW410.54 g/mol
LogP5.67
Rot. Bonds5

About 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone

1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 7157555) has the molecular formula C22H19FN2OS2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID7157555
Molecular FormulaC22H19FN2OS2
Molecular Weight410.54 g/mol
Exact Mass410.09
IUPAC Name1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2OS2/c1-15-4-10-18(11-5-15)28-14-22(26)25-20(16-6-8-17(23)9-7-16)13-19(24-25)21-3-2-12-27-21/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyIXAFYHQLYQMAJG-FQEVSTJZSA-N
XLogP5.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40875417
2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41092869
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
2-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92519480
2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 23851097
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 4582695
2-(4-chlorophenyl)sulfanyl-1-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072468
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072469
2-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135890308
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone (CID 7157555) is 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is IXAFYHQLYQMAJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19FN2OS2/c1-15-4-10-18(11-5-15)28-14-22(26)25-20(16-6-8-17(23)9-7-16)13-19(24-25)21-3-2-12-27-21/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 410.54 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 7157555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).