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

C28H27N3O4 — CID 3330944

IUPAC[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(CO)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C28H27N3O4/c1-18-13-20(3)24(14-19(18)2)25-15-26(31(30-25)23-7-5-4-6-8-23)29-27(33)17-35-28(34)22-11-9-21(16-32)10-12-22/h4-15,32H,16-17H2,1-3H3,(H,29,33)
InChIKeyBKMWUKIGNMECAU-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.75
Rot. Bonds7

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

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate (PubChem CID 3330944) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate
PubChem CID3330944
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(CO)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C28H27N3O4/c1-18-13-20(3)24(14-19(18)2)25-15-26(31(30-25)23-7-5-4-6-8-23)29-27(33)17-35-28(34)22-11-9-21(16-32)10-12-22/h4-15,32H,16-17H2,1-3H3,(H,29,33)
InChIKeyBKMWUKIGNMECAU-UHFFFAOYSA-N
XLogP4.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] butanoate
CID 7890368
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2394322
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694346
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 16502319
2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 39903279
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210494
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834064
2-(4-hydroxypiperidin-1-yl)-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 18196319
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 2530718
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290

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-(hydroxymethyl)benzoate?
The IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate (CID 3330944) is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate is Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(CO)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-(hydroxymethyl)benzoate?
The InChIKey is BKMWUKIGNMECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18-13-20(3)24(14-19(18)2)25-15-26(31(30-25)23-7-5-4-6-8-23)29-27(33)17-35-28(34)22-11-9-21(16-32)10-12-22/h4-15,32H,16-17H2,1-3H3,(H,29,33).
What are the key properties of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate?
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 469.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 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-(hydroxymethyl)benzoate is sourced from PubChem (CID 3330944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).