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

C17H15N3O3 — CID 9414174

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccnc1
InChIInChI=1S/C17H15N3O3/c21-16(12-23-17(22)14-7-4-9-18-11-14)20-10-8-15(19-20)13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2
InChIKeyWCAOZQBOAOZVRV-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.88
Rot. Bonds4

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate (PubChem CID 9414174) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
PubChem CID9414174
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccnc1
InChIInChI=1S/C17H15N3O3/c21-16(12-23-17(22)14-7-4-9-18-11-14)20-10-8-15(19-20)13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2
InChIKeyWCAOZQBOAOZVRV-UHFFFAOYSA-N
XLogP1.88
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.88
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] 4-(trifluoromethoxy)benzoate
CID 7373550
[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-(2-oxopyrrolidin-1-yl)benzoate
CID 7404923
[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] 2-hydroxy-4-methylbenzoate
CID 7568609
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413223
[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 12972096
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23802850
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate (CID 9414174) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccnc1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate?
The InChIKey is WCAOZQBOAOZVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-16(12-23-17(22)14-7-4-9-18-11-14)20-10-8-15(19-20)13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 1.88, 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] pyridine-3-carboxylate is sourced from PubChem (CID 9414174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).