(4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one

C91H115FN10O11S2 — CID 161416813

IUPAC(4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one
SMILESCC1=NN(CC(=O)c2cccc(F)c2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2cccc(O)c2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccccc2)C(=O)[C@]1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)[C@@]1(C)C1CCCCC1
InChIInChI=1S/C19H23FN2O2.C19H24N2O3.C19H24N2O2.2C17H22N2O2S/c1-13-19(2,15-8-4-3-5-9-15)18(24)22(21-13)12-17(23)14-7-6-10-16(20)11-14;1-13-19(2,15-8-4-3-5-9-15)18(24)21(20-13)12-17(23)14-7-6-10-16(22)11-14;1-14-19(2,16-11-7-4-8-12-16)18(23)21(20-14)13-17(22)15-9-5-3-6-10-15;2*1-12-17(2,14-6-4-3-5-7-14)16(21)19(18-12)10-15(20)13-8-9-22-11-13/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3;6-7,10-11,15,22H,3-5,8-9,12H2,1-2H3;3,5-6,9-10,16H,4,7-8,11-13H2,1-2H3;2*8-9,11,14H,3-7,10H2,1-2H3/t;;19-;17-;/m..01./s1
InChIKeyVWEPJPGXGOALAS-GVHCBPPNSA-N
MW1608.11 g/mol
LogP18.34
Rot. Bonds20

About (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one

(4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one (PubChem CID 161416813) has the molecular formula C91H115FN10O11S2 and a molecular weight of 1608.11 g/mol. Its IUPAC name is (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one
PubChem CID161416813
Molecular FormulaC91H115FN10O11S2
Molecular Weight1608.11 g/mol
Exact Mass1606.82
IUPAC Name(4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one
SMILESCC1=NN(CC(=O)c2cccc(F)c2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2cccc(O)c2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccccc2)C(=O)[C@]1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)[C@@]1(C)C1CCCCC1
InChIInChI=1S/C19H23FN2O2.C19H24N2O3.C19H24N2O2.2C17H22N2O2S/c1-13-19(2,15-8-4-3-5-9-15)18(24)22(21-13)12-17(23)14-7-6-10-16(20)11-14;1-13-19(2,15-8-4-3-5-9-15)18(24)21(20-13)12-17(23)14-7-6-10-16(22)11-14;1-14-19(2,16-11-7-4-8-12-16)18(23)21(20-14)13-17(22)15-9-5-3-6-10-15;2*1-12-17(2,14-6-4-3-5-7-14)16(21)19(18-12)10-15(20)13-8-9-22-11-13/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3;6-7,10-11,15,22H,3-5,8-9,12H2,1-2H3;3,5-6,9-10,16H,4,7-8,11-13H2,1-2H3;2*8-9,11,14H,3-7,10H2,1-2H3/t;;19-;17-;/m..01./s1
InChIKeyVWEPJPGXGOALAS-GVHCBPPNSA-N
XLogP18.34
TPSA268.93 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.11
LogP ≤ 518.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one
CID 90371452
(3R)-3-cyclohexyl-3-methyl-1-phenacylpyrrolidin-2-one
CID 138510318
(4R)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one;(4R)-4-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-2-phenacylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-2-phenacylpyrazol-3-one
CID 157422306
4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one
CID 161160265
3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62024519
1-(3-fluorophenyl)-2-(2-propylpiperidin-1-yl)ethanone
CID 83056229
5-(cyclohexen-1-yl)-1-ethyl-5-methyl-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione;5-(cyclohexen-1-yl)-5-methyl-1-(2-oxo-2-pyridin-3-ylethyl)-3-propyl-1,3-diazinane-2,4,6-trione;5-(cyclopenten-1-yl)-1,5-dimethyl-3-phenacyl-1,3-diazinane-2,4,6-trione;5-cyclopentyl-1,5-dimethyl-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione;5-cyclopentyl-1,5-dimethyl-3-phenacyl-1,3-diazinane-2,4,6-trione;5-cyclopentyl-1-[2-(3-fluorophenyl)-2-oxoethyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione;methane
CID 159468684
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazine-2,6-dione
CID 66083375
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
(5S)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 8675905
9-[2-(3-fluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 22268189
5-cyclobutyl-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 90358668

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one?
The IUPAC name of (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one (CID 161416813) is (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one?
The canonical SMILES for (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one is CC1=NN(CC(=O)c2cccc(F)c2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2cccc(O)c2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccccc2)C(=O)[C@]1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)C1(C)C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)[C@@]1(C)C1CCCCC1.
What is the InChIKey of (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one?
The InChIKey is VWEPJPGXGOALAS-GVHCBPPNSA-N. The full InChI is InChI=1S/C19H23FN2O2.C19H24N2O3.C19H24N2O2.2C17H22N2O2S/c1-13-19(2,15-8-4-3-5-9-15)18(24)22(21-13)12-17(23)14-7-6-10-16(20)11-14;1-13-19(2,15-8-4-3-5-9-15)18(24)21(20-13)12-17(23)14-7-6-10-16(22)11-14;1-14-19(2,16-11-7-4-8-12-16)18(23)21(20-14)13-17(22)15-9-5-3-6-10-15;2*1-12-17(2,14-6-4-3-5-7-14)16(21)19(18-12)10-15(20)13-8-9-22-11-13/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3;6-7,10-11,15,22H,3-5,8-9,12H2,1-2H3;3,5-6,9-10,16H,4,7-8,11-13H2,1-2H3;2*8-9,11,14H,3-7,10H2,1-2H3/t;;19-;17-;/m..01./s1.
What are the key properties of (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one?
(4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one has a molecular weight of 1608.11 g/mol, XLogP of 18.34, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;4-cyclohexyl-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one;(4R)-4-cyclohexyl-4,5-dimethyl-2-phenacylpyrazol-3-one;4-cyclohexyl-2-[2-(3-fluorophenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one;4-cyclohexyl-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4,5-dimethylpyrazol-3-one is sourced from PubChem (CID 161416813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).