[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C23H25N3O5 — CID 8647180

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(29)24-18-11-9-17(10-12-18)21(28)30-15-20(27)26-14-13-19(25-26)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,24,29)
InChIKeyWMMQMVYITROYPQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.83
Rot. Bonds5

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

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647180) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8647180
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(29)24-18-11-9-17(10-12-18)21(28)30-15-20(27)26-14-13-19(25-26)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,24,29)
InChIKeyWMMQMVYITROYPQ-UHFFFAOYSA-N
XLogP3.83
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(trifluoromethoxy)benzoate
CID 7373550
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404923
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate
CID 7224377
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844659
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate
CID 68597474
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666458
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469131
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647180) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(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-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WMMQMVYITROYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)31-22(29)24-18-11-9-17(10-12-18)21(28)30-15-20(27)26-14-13-19(25-26)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,24,29).
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).