2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide

C22H18F3N5O3 — CID 24670234

IUPAC2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)NCCOc1ccccc1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)15-5-4-6-16(11-15)30-20-18(12-28-30)21(32)29(14-27-20)13-19(31)26-9-10-33-17-7-2-1-3-8-17/h1-8,11-12,14H,9-10,13H2,(H,26,31)
InChIKeyMOFJVXXEXNYRPP-UHFFFAOYSA-N
MW457.41 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide

2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 24670234) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide
PubChem CID24670234
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)NCCOc1ccccc1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)15-5-4-6-16(11-15)30-20-18(12-28-30)21(32)29(14-27-20)13-19(31)26-9-10-33-17-7-2-1-3-8-17/h1-8,11-12,14H,9-10,13H2,(H,26,31)
InChIKeyMOFJVXXEXNYRPP-UHFFFAOYSA-N
XLogP2.80
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide 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

N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 24670187
2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55546535
N-(ethylcarbamoyl)-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55545337
N-(3-methoxypropyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 8521152
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55547197
1-[3-(trifluoromethyl)phenyl]-5-(trimethylsilylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 56529698
5-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 24670227
N-[(2-chlorophenyl)methyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799484
N-(cyclohexylmethyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679733
N-benzyl-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433640
5-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 24661773
N-(3-acetylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679719

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide (CID 24670234) is 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide is O=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)NCCOc1ccccc1.
What is the InChIKey of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is MOFJVXXEXNYRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)15-5-4-6-16(11-15)30-20-18(12-28-30)21(32)29(14-27-20)13-19(31)26-9-10-33-17-7-2-1-3-8-17/h1-8,11-12,14H,9-10,13H2,(H,26,31).
What are the key properties of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide?
2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 457.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 24670234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).