5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

C11H7ClN4OS — CID 135437379

IUPAC5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-10(17)8-5-13-15-9(8)14-11(16)18/h1-5H,(H2,13,14,15,18)
InChIKeyKOTVXEYITOQIPY-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.42
Rot. Bonds1

About 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135437379) has the molecular formula C11H7ClN4OS and a molecular weight of 278.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135437379
Molecular FormulaC11H7ClN4OS
Molecular Weight278.72 g/mol
Exact Mass278.00
IUPAC Name5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-10(17)8-5-13-15-9(8)14-11(16)18/h1-5H,(H2,13,14,15,18)
InChIKeyKOTVXEYITOQIPY-UHFFFAOYSA-N
XLogP2.42
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135437379) is 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KOTVXEYITOQIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-10(17)8-5-13-15-9(8)14-11(16)18/h1-5H,(H2,13,14,15,18).
What are the key properties of 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 278.72 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135437379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).