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

C18H19N5O4 — CID 3155630

IUPACethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIInChI=1S/C18H19N5O4/c1-3-27-16(25)9-19-15(24)10-22-11-20-17-14(18(22)26)8-21-23(17)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)
InChIKeyZCWZHAWELYNUFN-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.57
Rot. Bonds6

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

ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate (PubChem CID 3155630) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate
PubChem CID3155630
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Nameethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIInChI=1S/C18H19N5O4/c1-3-27-16(25)9-19-15(24)10-22-11-20-17-14(18(22)26)8-21-23(17)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)
InChIKeyZCWZHAWELYNUFN-UHFFFAOYSA-N
XLogP0.57
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869423
1-[4-(dimethylamino)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869430
2-[1-(3,4-Dimethylphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CID 1088467
2-[1-(3,4-Dimethyl-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-N,N-dimethyl-acetamide
CID 1433582
1-(3,4-Dimethyl-phenyl)-5-(2-oxo-propyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1433583
(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid methyl ester
CID 1433589
N-(2-Methoxy-ethyl)-2-(4-oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 3227789
methyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
CID 6620190
N-(4-acetamidophenyl)-2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
CID 3242942
1-(2,4-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135500641
N-Butyl-2-[1-(3,4-dimethyl-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetamide
CID 647225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate (CID 3155630) is ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate?
The InChIKey is ZCWZHAWELYNUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-3-27-16(25)9-19-15(24)10-22-11-20-17-14(18(22)26)8-21-23(17)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24).
What are the key properties of ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate?
ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate has a molecular weight of 369.38 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]acetate is sourced from PubChem (CID 3155630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).