1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one

C12H9FN4OS — CID 136816857

IUPAC1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)ccc1-n1ncc2c(=O)[nH]c(=S)[nH]c21
InChIInChI=1S/C12H9FN4OS/c1-6-4-7(13)2-3-9(6)17-10-8(5-14-17)11(18)16-12(19)15-10/h2-5H,1H3,(H2,15,16,18,19)
InChIKeySGLUASUDDSITJE-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.22
Rot. Bonds1

About 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136816857) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136816857
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)ccc1-n1ncc2c(=O)[nH]c(=S)[nH]c21
InChIInChI=1S/C12H9FN4OS/c1-6-4-7(13)2-3-9(6)17-10-8(5-14-17)11(18)16-12(19)15-10/h2-5H,1H3,(H2,15,16,18,19)
InChIKeySGLUASUDDSITJE-UHFFFAOYSA-N
XLogP2.22
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.22
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-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816869
1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816864
1-methyl-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135436410
2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
CID 141266966
2-(4-fluoro-2-methylphenyl)triazole
CID 69088112
4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897291
1-(3-fluorophenyl)-6-methyl-5H-pyrazolo[4,5-c]pyridin-4-one
CID 155545562
1-(4-fluoro-2-methylphenyl)-5-phenylpyrazole-4-carbaldehyde
CID 63866365
N-ethyl-1-(4-fluoro-2-methylphenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726494
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068
N-[[1-(4-fluoro-2-methylphenyl)-5-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 63866539
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole
CID 66439477

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136816857) is 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(F)ccc1-n1ncc2c(=O)[nH]c(=S)[nH]c21.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SGLUASUDDSITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c1-6-4-7(13)2-3-9(6)17-10-8(5-14-17)11(18)16-12(19)15-10/h2-5H,1H3,(H2,15,16,18,19).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 276.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136816857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).