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

C21H18N4O3 — CID 651518

IUPACbenzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIInChI=1S/C21H18N4O3/c1-15-7-9-17(10-8-15)25-20-18(11-23-25)21(27)24(14-22-20)12-19(26)28-13-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
InChIKeyCELUMUVSSNCHHJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.63
Rot. Bonds5

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

benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 651518) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID651518
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Namebenzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIInChI=1S/C21H18N4O3/c1-15-7-9-17(10-8-15)25-20-18(11-23-25)21(27)24(14-22-20)12-19(26)28-13-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
InChIKeyCELUMUVSSNCHHJ-UHFFFAOYSA-N
XLogP2.63
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1,6-diphenyl-
CID 692942
(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
6-(4-methylphenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 722801
Ethyl 4-[1-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 9551023
1-Methyl-5-phenyl-6-(1-phenylethoxy)pyrazolo[5,4-d]pyrimidin-4-one
CID 132259102
6-[(3-Fluorophenyl)methoxy]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259513
Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
6-(2-fluorophenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 692962
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 651518) is benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is Cc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1.
What is the InChIKey of benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is CELUMUVSSNCHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-15-7-9-17(10-8-15)25-20-18(11-23-25)21(27)24(14-22-20)12-19(26)28-13-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3.
What are the key properties of benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 374.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 651518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).