1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C19H14N4OS — CID 864536

IUPAC1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1
InChIInChI=1S/C19H14N4OS/c24-17(14-7-3-1-4-8-14)12-25-19-16-11-22-23(18(16)20-13-21-19)15-9-5-2-6-10-15/h1-11,13H,12H2
InChIKeyYQJKPWAVMBHXAI-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.79
Rot. Bonds5

About 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 864536) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID864536
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1
InChIInChI=1S/C19H14N4OS/c24-17(14-7-3-1-4-8-14)12-25-19-16-11-22-23(18(16)20-13-21-19)15-9-5-2-6-10-15/h1-11,13H,12H2
InChIKeyYQJKPWAVMBHXAI-UHFFFAOYSA-N
XLogP3.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 864536) is 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is YQJKPWAVMBHXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c24-17(14-7-3-1-4-8-14)12-25-19-16-11-22-23(18(16)20-13-21-19)15-9-5-2-6-10-15/h1-11,13H,12H2.
What are the key properties of 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 346.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 864536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).