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

C21H22N2O4 — CID 9139605

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C21H22N2O4/c1-16-7-9-18(10-8-16)26-14-12-21(25)27-15-20(24)23-13-11-19(22-23)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyXMUNYPRNWYXILK-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.94
Rot. Bonds7

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 9139605) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
PubChem CID9139605
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C21H22N2O4/c1-16-7-9-18(10-8-16)26-14-12-21(25)27-15-20(24)23-13-11-19(22-23)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyXMUNYPRNWYXILK-UHFFFAOYSA-N
XLogP2.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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] 3,3-diphenylpropanoate
CID 8752568
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844659
2-(2,4-dimethylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134036179
(2-oxo-2-piperidin-1-ylethyl) 3-(4-methylphenoxy)propanoate
CID 2641999
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
1-[5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 66866499
[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] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635561
N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55376217
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9107155
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763347

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate (CID 9139605) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is XMUNYPRNWYXILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-16-7-9-18(10-8-16)26-14-12-21(25)27-15-20(24)23-13-11-19(22-23)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 366.42 g/mol, XLogP of 2.94, 7 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] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 9139605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).