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

C21H23FN2OS2 — CID 23851097

IUPAC2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSC1CCCCC1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2OS2/c22-16-10-8-15(9-11-16)19-13-18(20-7-4-12-26-20)23-24(19)21(25)14-27-17-5-2-1-3-6-17/h4,7-12,17,19H,1-3,5-6,13-14H2
InChIKeyKTVFMJXACHAYER-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.63
Rot. Bonds5

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

2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 23851097) has the molecular formula C21H23FN2OS2 and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID23851097
Molecular FormulaC21H23FN2OS2
Molecular Weight402.56 g/mol
Exact Mass402.12
IUPAC Name2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSC1CCCCC1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2OS2/c22-16-10-8-15(9-11-16)19-13-18(20-7-4-12-26-20)23-24(19)21(25)14-27-17-5-2-1-3-6-17/h4,7-12,17,19H,1-3,5-6,13-14H2
InChIKeyKTVFMJXACHAYER-UHFFFAOYSA-N
XLogP5.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 92965945
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
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one
CID 74417785
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 4582695
1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 78356656
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
CID 94036555
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629
1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93133280

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 23851097) is 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSC1CCCCC1)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KTVFMJXACHAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2OS2/c22-16-10-8-15(9-11-16)19-13-18(20-7-4-12-26-20)23-24(19)21(25)14-27-17-5-2-1-3-6-17/h4,7-12,17,19H,1-3,5-6,13-14H2.
What are the key properties of 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 402.56 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 23851097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).