[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C22H21N3O5 — CID 7737535

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H21N3O5/c26-20-14-29-19-9-5-4-8-18(19)24(20)12-11-22(28)30-15-21(27)25-13-10-17(23-25)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyHGLVWOVJAYBIBU-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.98
Rot. Bonds6

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737535) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737535
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H21N3O5/c26-20-14-29-19-9-5-4-8-18(19)24(20)12-11-22(28)30-15-21(27)25-13-10-17(23-25)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyHGLVWOVJAYBIBU-UHFFFAOYSA-N
XLogP1.98
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645106
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683295
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737535) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(CCN1C(=O)COc2ccccc21)OCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is HGLVWOVJAYBIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-20-14-29-19-9-5-4-8-18(19)24(20)12-11-22(28)30-15-21(27)25-13-10-17(23-25)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 407.43 g/mol, XLogP of 1.98, 6 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] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).