2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C19H13ClFN5O2S — CID 135873735

IUPAC2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccccc1F
InChIInChI=1S/C19H13ClFN5O2S/c20-11-4-3-5-12(8-11)26-17-13(9-22-26)18(28)25-19(24-17)29-10-16(27)23-15-7-2-1-6-14(15)21/h1-9H,10H2,(H,23,27)(H,24,25,28)
InChIKeyGGXYCVZGVGMJLS-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.63
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 135873735) has the molecular formula C19H13ClFN5O2S and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID135873735
Molecular FormulaC19H13ClFN5O2S
Molecular Weight429.86 g/mol
Exact Mass429.05
IUPAC Name2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccccc1F
InChIInChI=1S/C19H13ClFN5O2S/c20-11-4-3-5-12(8-11)26-17-13(9-22-26)18(28)25-19(24-17)29-10-16(27)23-15-7-2-1-6-14(15)21/h1-9H,10H2,(H,23,27)(H,24,25,28)
InChIKeyGGXYCVZGVGMJLS-UHFFFAOYSA-N
XLogP3.63
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 135873735) is 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccccc1F.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is GGXYCVZGVGMJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O2S/c20-11-4-3-5-12(8-11)26-17-13(9-22-26)18(28)25-19(24-17)29-10-16(27)23-15-7-2-1-6-14(15)21/h1-9H,10H2,(H,23,27)(H,24,25,28).
What are the key properties of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 429.86 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 135873735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).