6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one

C12H11F3N4OS — CID 53442419

IUPAC6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1C2CNNC2NC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-4,8-9,16,18H,5H2,(H,17,21)
InChIKeyNAVDJTKJHFMTNQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.98
Rot. Bonds1

About 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one

6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 53442419) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID53442419
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1C2CNNC2NC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-4,8-9,16,18H,5H2,(H,17,21)
InChIKeyNAVDJTKJHFMTNQ-UHFFFAOYSA-N
XLogP0.98
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 168917608
6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
CID 78206250
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78374647
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
5-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 62478434
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2260124
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397

Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one (CID 53442419) is 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one is O=C1C2CNNC2NC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is NAVDJTKJHFMTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-4,8-9,16,18H,5H2,(H,17,21).
What are the key properties of 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 316.31 g/mol, XLogP of 0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 53442419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).