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

C30H27N5O4 — CID 24978648

IUPAC[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C30H27N5O4/c1-19-15-21(3)25(16-20(19)2)26-17-27(35(34-26)24-7-5-4-6-8-24)33-29(37)18-39-30(38)22-9-11-23(12-10-22)32-28(36)13-14-31/h4-12,15-17H,13,18H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyWCAVZNOITVMWDF-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.11
Rot. Bonds8

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

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 24978648) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID24978648
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C30H27N5O4/c1-19-15-21(3)25(16-20(19)2)26-17-27(35(34-26)24-7-5-4-6-8-24)33-29(37)18-39-30(38)22-9-11-23(12-10-22)32-28(36)13-14-31/h4-12,15-17H,13,18H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyWCAVZNOITVMWDF-UHFFFAOYSA-N
XLogP5.11
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 24978648) is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#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-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is WCAVZNOITVMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-19-15-21(3)25(16-20(19)2)26-17-27(35(34-26)24-7-5-4-6-8-24)33-29(37)18-39-30(38)22-9-11-23(12-10-22)32-28(36)13-14-31/h4-12,15-17H,13,18H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 521.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 24978648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).