[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone

C12H14F3N3O3S — CID 138022307

IUPAC[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C12H14F3N3O3S/c13-12(14,15)11-3-1-5-22(20,21)9(11)6-18(7-11)10(19)8-2-4-16-17-8/h2,4,9H,1,3,5-7H2,(H,16,17)/t9-,11-/m1/s1
InChIKeyVHVFVGDIXXPFKO-MWLCHTKSSA-N
MW337.32 g/mol
LogP0.99
Rot. Bonds1

About [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone

[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 138022307) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID138022307
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C12H14F3N3O3S/c13-12(14,15)11-3-1-5-22(20,21)9(11)6-18(7-11)10(19)8-2-4-16-17-8/h2,4,9H,1,3,5-7H2,(H,16,17)/t9-,11-/m1/s1
InChIKeyVHVFVGDIXXPFKO-MWLCHTKSSA-N
XLogP0.99
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone (CID 138022307) is [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1.
What is the InChIKey of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is VHVFVGDIXXPFKO-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c13-12(14,15)11-3-1-5-22(20,21)9(11)6-18(7-11)10(19)8-2-4-16-17-8/h2,4,9H,1,3,5-7H2,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone?
[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 337.32 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 138022307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).