2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C19H20F2N2O2S2 — CID 166392322

IUPAC2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSC1CCC(F)(F)CC1)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C19H20F2N2O2S2/c20-19(21)7-5-13(6-8-19)27-12-18(24)23-15(16-3-1-9-25-16)11-14(22-23)17-4-2-10-26-17/h1-4,9-10,13,15H,5-8,11-12H2
InChIKeyYFHYGJGKBKXGAO-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.33
Rot. Bonds5

About 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 166392322) has the molecular formula C19H20F2N2O2S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID166392322
Molecular FormulaC19H20F2N2O2S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Name2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSC1CCC(F)(F)CC1)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C19H20F2N2O2S2/c20-19(21)7-5-13(6-8-19)27-12-18(24)23-15(16-3-1-9-25-16)11-14(22-23)17-4-2-10-26-17/h1-4,9-10,13,15H,5-8,11-12H2
InChIKeyYFHYGJGKBKXGAO-UHFFFAOYSA-N
XLogP5.33
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 166392322) is 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSC1CCC(F)(F)CC1)N1N=C(c2cccs2)CC1c1ccco1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YFHYGJGKBKXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2S2/c20-19(21)7-5-13(6-8-19)27-12-18(24)23-15(16-3-1-9-25-16)11-14(22-23)17-4-2-10-26-17/h1-4,9-10,13,15H,5-8,11-12H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 410.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 166392322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).