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

C20H15FN4O3S — CID 135847534

IUPACbenzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESO=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)OCc1ccccc1
InChIInChI=1S/C20H15FN4O3S/c21-14-6-8-15(9-7-14)25-18-16(10-22-25)19(27)24-20(23-18)29-12-17(26)28-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24,27)
InChIKeyNYLHAVXGSSLEGM-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.08
Rot. Bonds6

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

benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (PubChem CID 135847534) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
PubChem CID135847534
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Namebenzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESO=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)OCc1ccccc1
InChIInChI=1S/C20H15FN4O3S/c21-14-6-8-15(9-7-14)25-18-16(10-22-25)19(27)24-20(23-18)29-12-17(26)28-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24,27)
InChIKeyNYLHAVXGSSLEGM-UHFFFAOYSA-N
XLogP3.08
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (CID 135847534) is benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The InChIKey is NYLHAVXGSSLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c21-14-6-8-15(9-7-14)25-18-16(10-22-25)19(27)24-20(23-18)29-12-17(26)28-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24,27).
What are the key properties of benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate has a molecular weight of 410.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 135847534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).