ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate

C15H13FN4O3S — CID 135464473

IUPACethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H13FN4O3S/c1-2-23-12(21)8-24-15-18-13-11(14(22)19-15)7-17-20(13)10-5-3-9(16)4-6-10/h3-7H,2,8H2,1H3,(H,18,19,22)
InChIKeyJHTNAVFKTLXANK-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate

ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (PubChem CID 135464473) has the molecular formula C15H13FN4O3S and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
PubChem CID135464473
Molecular FormulaC15H13FN4O3S
Molecular Weight348.36 g/mol
Exact Mass348.07
IUPAC Nameethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H13FN4O3S/c1-2-23-12(21)8-24-15-18-13-11(14(22)19-15)7-17-20(13)10-5-3-9(16)4-6-10/h3-7H,2,8H2,1H3,(H,18,19,22)
InChIKeyJHTNAVFKTLXANK-UHFFFAOYSA-N
XLogP1.90
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135473046
1-(3-chlorophenyl)-6-(2-hydroxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136232559
5-Amino-6-ethylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 940122
5-Amino-1-phenyl-6-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1855852
5-Amino-1-phenyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1983606
methyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
CID 6620190
N-methyl-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)-N-phenylacetamide
CID 135831523
5-Amino-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 709807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (CID 135464473) is ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The InChIKey is JHTNAVFKTLXANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3S/c1-2-23-12(21)8-24-15-18-13-11(14(22)19-15)7-17-20(13)10-5-3-9(16)4-6-10/h3-7H,2,8H2,1H3,(H,18,19,22).
What are the key properties of ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate has a molecular weight of 348.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 135464473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).