1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one

C11H7FN4OS — CID 136816869

IUPAC1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1cnn2-c1cccc(F)c1
InChIInChI=1S/C11H7FN4OS/c12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)
InChIKeySUWIRRJYDPGUAU-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.91
Rot. Bonds1

About 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136816869) has the molecular formula C11H7FN4OS and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136816869
Molecular FormulaC11H7FN4OS
Molecular Weight262.27 g/mol
Exact Mass262.03
IUPAC Name1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1cnn2-c1cccc(F)c1
InChIInChI=1S/C11H7FN4OS/c12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)
InChIKeySUWIRRJYDPGUAU-UHFFFAOYSA-N
XLogP1.91
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816857
1-(3-fluorophenyl)-6-methyl-5H-pyrazolo[4,5-c]pyridin-4-one
CID 155545562
2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 161437967
4-bromo-2-(3-fluorophenyl)-5-methylpyridazin-3-one
CID 13187397
5-bromo-1-(3-fluorophenyl)pyrazol-4-amine
CID 115047672
4-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 137187360
4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 110433696
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867
1-(3-fluorophenyl)-5-methylpyrazole-4-carbothioamide
CID 82528370
1-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586425
2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one
CID 171358380
6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one
CID 155705929

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136816869) is 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1cnn2-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SUWIRRJYDPGUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4OS/c12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18).
What are the key properties of 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 262.27 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136816869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).