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

C20H20N2O3 — CID 7373350

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-14-8-9-17(15(2)12-14)20(24)25-13-19(23)22-11-10-18(21-22)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeySHZLMGBEWSKLHY-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.10
Rot. Bonds4

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate (PubChem CID 7373350) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate
PubChem CID7373350
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-14-8-9-17(15(2)12-14)20(24)25-13-19(23)22-11-10-18(21-22)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeySHZLMGBEWSKLHY-UHFFFAOYSA-N
XLogP3.10
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate (CID 7373350) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate?
The InChIKey is SHZLMGBEWSKLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-8-9-17(15(2)12-14)20(24)25-13-19(23)22-11-10-18(21-22)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 3.10, 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] 2,4-dimethylbenzoate is sourced from PubChem (CID 7373350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).