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

C12H7F3N4OS — CID 135448404

IUPAC6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-5H,(H2,16,17,18,21)
InChIKeyIJQXKSCYEMKPGM-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.79
Rot. Bonds1

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

6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135448404) has the molecular formula C12H7F3N4OS and a molecular weight of 312.28 g/mol. Its IUPAC name is 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135448404
Molecular FormulaC12H7F3N4OS
Molecular Weight312.28 g/mol
Exact Mass312.03
IUPAC Name6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-5H,(H2,16,17,18,21)
InChIKeyIJQXKSCYEMKPGM-UHFFFAOYSA-N
XLogP2.79
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.79
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 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135448404) is 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IJQXKSCYEMKPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-5H,(H2,16,17,18,21).
What are the key properties of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 312.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135448404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).