ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate

C23H21N5O4 — CID 16802749

IUPACethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1
InChIInChI=1S/C23H21N5O4/c1-3-32-23(31)16-8-10-17(11-9-16)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)19-7-5-4-6-15(19)2/h4-12,14H,3,13H2,1-2H3,(H,26,29)
InChIKeyVIKKXQPLLPFQIK-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.71
Rot. Bonds6

About ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (PubChem CID 16802749) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
PubChem CID16802749
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Nameethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1
InChIInChI=1S/C23H21N5O4/c1-3-32-23(31)16-8-10-17(11-9-16)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)19-7-5-4-6-15(19)2/h4-12,14H,3,13H2,1-2H3,(H,26,29)
InChIKeyVIKKXQPLLPFQIK-UHFFFAOYSA-N
XLogP2.71
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]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

ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 7422890
N-(2-bromophenyl)-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 78793417
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
ethyl 4-[[2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16859418
N-(2,5-dimethoxyphenyl)-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7243625
2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7243790
1-(2-methylphenyl)-5-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 78793433
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
N-(3-acetamidophenyl)-2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799494
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
N-(4-bromophenyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798453
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (CID 16802749) is ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The InChIKey is VIKKXQPLLPFQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-3-32-23(31)16-8-10-17(11-9-16)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)19-7-5-4-6-15(19)2/h4-12,14H,3,13H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate has a molecular weight of 431.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16802749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).