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

C18H15ClN2O3 — CID 7506487

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c19-15-8-4-7-14(11-15)18(23)24-12-17(22)21-10-9-16(20-21)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeyVQJVKVSAMNOURR-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.13
Rot. Bonds4

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate (PubChem CID 7506487) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
PubChem CID7506487
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c19-15-8-4-7-14(11-15)18(23)24-12-17(22)21-10-9-16(20-21)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeyVQJVKVSAMNOURR-UHFFFAOYSA-N
XLogP3.13
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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] 3,5-dichloro-1H-indole-2-carboxylate
CID 56808978
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] 5-chlorothiophene-2-carboxylate
CID 7146966
[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] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404923
[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] 3,3-diphenylpropanoate
CID 8752568
N-[(3-chlorophenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 17445323
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024
[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-(2-ethoxyphenoxy)acetate
CID 7844659

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate (CID 7506487) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccc(Cl)c1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate?
The InChIKey is VQJVKVSAMNOURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-15-8-4-7-14(11-15)18(23)24-12-17(22)21-10-9-16(20-21)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate has a molecular weight of 342.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate is sourced from PubChem (CID 7506487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).