benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate

C20H15ClN4O3 — CID 7243749

IUPACbenzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H15ClN4O3/c21-15-7-4-8-16(9-15)25-19-17(10-23-25)20(27)24(13-22-19)11-18(26)28-12-14-5-2-1-3-6-14/h1-10,13H,11-12H2
InChIKeyDVZWLQUIRMQKOC-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.98
Rot. Bonds5

About benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate

benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 7243749) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID7243749
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Namebenzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H15ClN4O3/c21-15-7-4-8-16(9-15)25-19-17(10-23-25)20(27)24(13-22-19)11-18(26)28-12-14-5-2-1-3-6-14/h1-10,13H,11-12H2
InChIKeyDVZWLQUIRMQKOC-UHFFFAOYSA-N
XLogP2.98
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.98
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
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-chlorophenyl)-1-phenyl-
CID 690939
Ethyl 4-[1-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 9551023
methyl 2-[1-(4-chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate
CID 3240514
benzyl 2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
CID 646000
[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetic acid benzyl ester
CID 648375
(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid benzyl ester
CID 651518
6-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 690934
methyl 2-[1-(4-chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]propanoate
CID 3236332
benzyl 2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
CID 3237048
ethyl 2-[1-(4-chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]propanoate
CID 3239526
ethyl [1-(4-chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetate
CID 3240123

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 7243749) is benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is DVZWLQUIRMQKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c21-15-7-4-8-16(9-15)25-19-17(10-23-25)20(27)24(13-22-19)11-18(26)28-12-14-5-2-1-3-6-14/h1-10,13H,11-12H2.
What are the key properties of benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 394.82 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 7243749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).