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

C22H24N2O3 — CID 4964229

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)18-11-9-17(10-12-18)21(26)27-15-20(25)24-14-13-19(23-24)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3
InChIKeyWPNDNKXVWAQTJO-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.78
Rot. Bonds4

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate (PubChem CID 4964229) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate
PubChem CID4964229
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)18-11-9-17(10-12-18)21(26)27-15-20(25)24-14-13-19(23-24)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3
InChIKeyWPNDNKXVWAQTJO-UHFFFAOYSA-N
XLogP3.78
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.78
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] 4-tert-butylbenzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate (CID 4964229) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate?
The InChIKey is WPNDNKXVWAQTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)18-11-9-17(10-12-18)21(26)27-15-20(25)24-14-13-19(23-24)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate has a molecular weight of 364.45 g/mol, XLogP of 3.78, 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] 4-tert-butylbenzoate is sourced from PubChem (CID 4964229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).