cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one

C17H24N2O2S — CID 144688647

IUPACcyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one
SMILESC1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)[C@H]1C
InChIInChI=1S/C11H12N2O2S.C6H12/c1-7-8(2)12-13(11(7)15)5-10(14)9-3-4-16-6-9;1-2-4-6-5-3-1/h3-4,6-7H,5H2,1-2H3;1-6H2/t7-;/m0./s1
InChIKeyFPVYCOYKRPDRAI-FJXQXJEOSA-N
MW320.46 g/mol
LogP4.13
Rot. Bonds3

About cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one

cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one (PubChem CID 144688647) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Namecyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one
PubChem CID144688647
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namecyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one
SMILESC1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)[C@H]1C
InChIInChI=1S/C11H12N2O2S.C6H12/c1-7-8(2)12-13(11(7)15)5-10(14)9-3-4-16-6-9;1-2-4-6-5-3-1/h3-4,6-7H,5H2,1-2H3;1-6H2/t7-;/m0./s1
InChIKeyFPVYCOYKRPDRAI-FJXQXJEOSA-N
XLogP4.13
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one?
The IUPAC name of cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one (CID 144688647) is cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one.
What is the SMILES notation for cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one?
The canonical SMILES for cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one is C1CCCCC1.CC1=NN(CC(=O)c2ccsc2)C(=O)[C@H]1C.
What is the InChIKey of cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one?
The InChIKey is FPVYCOYKRPDRAI-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H12N2O2S.C6H12/c1-7-8(2)12-13(11(7)15)5-10(14)9-3-4-16-6-9;1-2-4-6-5-3-1/h3-4,6-7H,5H2,1-2H3;1-6H2/t7-;/m0./s1.
What are the key properties of cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one?
cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one has a molecular weight of 320.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;(4S)-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 144688647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).