[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H18N2O5 — CID 9407277

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H18N2O5/c23-19(22-11-10-15(21-22)14-6-2-1-3-7-14)13-26-20(24)18-12-25-16-8-4-5-9-17(16)27-18/h1-9,18H,10-13H2/t18-/m1/s1
InChIKeyCUDNPEUFJYEXNT-GOSISDBHSA-N
MW366.37 g/mol
LogP2.01
Rot. Bonds4

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9407277) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9407277
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H18N2O5/c23-19(22-11-10-15(21-22)14-6-2-1-3-7-14)13-26-20(24)18-12-25-16-8-4-5-9-17(16)27-18/h1-9,18H,10-13H2/t18-/m1/s1
InChIKeyCUDNPEUFJYEXNT-GOSISDBHSA-N
XLogP2.01
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5008753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2487738
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737535
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2122942
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862160
methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 7861574
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9407277) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is CUDNPEUFJYEXNT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-19(22-11-10-15(21-22)14-6-2-1-3-7-14)13-26-20(24)18-12-25-16-8-4-5-9-17(16)27-18/h1-9,18H,10-13H2/t18-/m1/s1.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9407277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).