[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C20H18N2O3S — CID 7841183

IUPAC[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(O[C@H]1CCCCC1=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H18N2O3S/c23-16-9-4-5-10-17(16)25-20(24)15-13-22(14-7-2-1-3-8-14)21-19(15)18-11-6-12-26-18/h1-3,6-8,11-13,17H,4-5,9-10H2/t17-/m0/s1
InChIKeyBNJAUSWWUDRNTH-KRWDZBQOSA-N
MW366.44 g/mol
LogP4.27
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 7841183) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID7841183
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(O[C@H]1CCCCC1=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H18N2O3S/c23-16-9-4-5-10-17(16)25-20(24)15-13-22(14-7-2-1-3-8-14)21-19(15)18-11-6-12-26-18/h1-3,6-8,11-13,17H,4-5,9-10H2/t17-/m0/s1
InChIKeyBNJAUSWWUDRNTH-KRWDZBQOSA-N
XLogP4.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579305
(5-methyl-2-oxooxolan-3-yl) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55377487
[(1S)-2-oxocyclohexyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2407842
azetidin-1-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 7677674
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
(4-aminopiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 119375478
(3S)-1-(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113520
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55398793
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2580340
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55525256
2-(4-methoxyphenyl)ethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7841176

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 7841183) is [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is O=C(O[C@H]1CCCCC1=O)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is BNJAUSWWUDRNTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-16-9-4-5-10-17(16)25-20(24)15-13-22(14-7-2-1-3-8-14)21-19(15)18-11-6-12-26-18/h1-3,6-8,11-13,17H,4-5,9-10H2/t17-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 7841183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).