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

C18H19N5O5 — CID 7422890

IUPACethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1
InChIInChI=1S/C18H19N5O5/c1-2-28-18(27)12-3-5-13(6-4-12)21-15(25)10-22-11-19-16-14(17(22)26)9-20-23(16)7-8-24/h3-6,9,11,24H,2,7-8,10H2,1H3,(H,21,25)
InChIKeyILJBJGLCFJOJNO-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.40
Rot. Bonds7

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

ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (PubChem CID 7422890) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
PubChem CID7422890
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Nameethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1
InChIInChI=1S/C18H19N5O5/c1-2-28-18(27)12-3-5-13(6-4-12)21-15(25)10-22-11-19-16-14(17(22)26)9-20-23(16)7-8-24/h3-6,9,11,24H,2,7-8,10H2,1H3,(H,21,25)
InChIKeyILJBJGLCFJOJNO-UHFFFAOYSA-N
XLogP0.40
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16802749
N-(3,4-dimethoxyphenyl)-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422886
N-(2-fluorophenyl)-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422916
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
CID 16800745
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 1147047
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 3245361
N-[(2-chlorophenyl)methyl]-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422934
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
N-[4-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 24618274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (CID 7422890) is ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The InChIKey is ILJBJGLCFJOJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-2-28-18(27)12-3-5-13(6-4-12)21-15(25)10-22-11-19-16-14(17(22)26)9-20-23(16)7-8-24/h3-6,9,11,24H,2,7-8,10H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate has a molecular weight of 385.38 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7422890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).