[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate

C28H24N4O3 — CID 2531633

IUPAC[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C28H24N4O3/c1-18-13-20(3)24(14-19(18)2)25-15-26(32(31-25)23-7-5-4-6-8-23)30-27(33)17-35-28(34)22-11-9-21(16-29)10-12-22/h4-15H,17H2,1-3H3,(H,30,33)
InChIKeyGIFIZUQPCYWXLZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.13
Rot. Bonds6

About [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate (PubChem CID 2531633) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate
PubChem CID2531633
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C28H24N4O3/c1-18-13-20(3)24(14-19(18)2)25-15-26(32(31-25)23-7-5-4-6-8-23)30-27(33)17-35-28(34)22-11-9-21(16-29)10-12-22/h4-15H,17H2,1-3H3,(H,30,33)
InChIKeyGIFIZUQPCYWXLZ-UHFFFAOYSA-N
XLogP5.13
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate?
The IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate (CID 2531633) is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate?
The canonical SMILES for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate is Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate?
The InChIKey is GIFIZUQPCYWXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-18-13-20(3)24(14-19(18)2)25-15-26(32(31-25)23-7-5-4-6-8-23)30-27(33)17-35-28(34)22-11-9-21(16-29)10-12-22/h4-15H,17H2,1-3H3,(H,30,33).
What are the key properties of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate?
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate has a molecular weight of 464.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-cyanobenzoate is sourced from PubChem (CID 2531633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).