[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate

C27H25N3O4 — CID 16528098

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H25N3O4/c1-19-25(26(32)30(29(19)2)22-14-7-4-8-15-22)28-24(31)18-34-27(33)23-16-10-9-13-21(23)17-20-11-5-3-6-12-20/h3-16H,17-18H2,1-2H3,(H,28,31)
InChIKeyCLKNLLFGRNNSOT-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.87
Rot. Bonds7

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate (PubChem CID 16528098) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate
PubChem CID16528098
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H25N3O4/c1-19-25(26(32)30(29(19)2)22-14-7-4-8-15-22)28-24(31)18-34-27(33)23-16-10-9-13-21(23)17-20-11-5-3-6-12-20/h3-16H,17-18H2,1-2H3,(H,28,31)
InChIKeyCLKNLLFGRNNSOT-UHFFFAOYSA-N
XLogP3.87
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2363869
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethoxy]benzamide
CID 7283899
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7765561
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985794
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3651355

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate (CID 16528098) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate is Cc1c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is CLKNLLFGRNNSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-19-25(26(32)30(29(19)2)22-14-7-4-8-15-22)28-24(31)18-34-27(33)23-16-10-9-13-21(23)17-20-11-5-3-6-12-20/h3-16H,17-18H2,1-2H3,(H,28,31).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 455.51 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 16528098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).