[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate

C16H13ClN2O3S — CID 7146966

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(Cl)s1
InChIInChI=1S/C16H13ClN2O3S/c17-14-7-6-13(23-14)16(21)22-10-15(20)19-9-8-12(18-19)11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyXUVWNZDRXOCOOJ-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.19
Rot. Bonds4

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 7146966) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
PubChem CID7146966
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(Cl)s1
InChIInChI=1S/C16H13ClN2O3S/c17-14-7-6-13(23-14)16(21)22-10-15(20)19-9-8-12(18-19)11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyXUVWNZDRXOCOOJ-UHFFFAOYSA-N
XLogP3.19
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.19
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-chlorobenzoate
CID 7506487
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666458
[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] 3,3-diphenylpropanoate
CID 8752568
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(trifluoromethoxy)benzoate
CID 7373550
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate
CID 56808978
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7568609
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763347
2-(2,5-dichlorophenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7531928
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate
CID 7799391
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404923

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate (CID 7146966) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(Cl)s1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is XUVWNZDRXOCOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c17-14-7-6-13(23-14)16(21)22-10-15(20)19-9-8-12(18-19)11-4-2-1-3-5-11/h1-7H,8-10H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 348.81 g/mol, XLogP of 3.19, 4 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] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).