[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate

C17H16N2O3S — CID 7799391

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C17H16N2O3S/c20-16(12-22-17(21)11-14-7-4-10-23-14)19-9-8-15(18-19)13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2
InChIKeyGVQJEXRZHCEFHD-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.47
Rot. Bonds5

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate (PubChem CID 7799391) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate
PubChem CID7799391
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C17H16N2O3S/c20-16(12-22-17(21)11-14-7-4-10-23-14)19-9-8-15(18-19)13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2
InChIKeyGVQJEXRZHCEFHD-UHFFFAOYSA-N
XLogP2.47
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763347
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844659
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146966
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
CID 9139605
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024
2-(2-benzylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 26001928
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
CID 9414174
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407277
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 8863612
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737535
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
CID 7506487

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate (CID 7799391) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate is O=C(Cc1cccs1)OCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate?
The InChIKey is GVQJEXRZHCEFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-16(12-22-17(21)11-14-7-4-10-23-14)19-9-8-15(18-19)13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate has a molecular weight of 328.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 7799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).