cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile

C16H9ClF6N5OS+ — CID 121232434

IUPACcis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@H]1C1=[N+]2C(=O)C=C(Cn3nc(C(F)(F)F)cc3Cl)N=C2SC1C(F)(F)F
InChIInChI=1S/C16H9ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8,13H,1,5H2/q+1/t6-,8+,13?/m0/s1
InChIKeyXLQNQJVJXLNQCK-KQSHPWFPSA-N
MW468.79 g/mol
LogP3.63
Rot. Bonds3

About cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile

cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile (PubChem CID 121232434) has the molecular formula C16H9ClF6N5OS+ and a molecular weight of 468.79 g/mol. Its IUPAC name is cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile
PubChem CID121232434
Molecular FormulaC16H9ClF6N5OS+
Molecular Weight468.79 g/mol
Exact Mass468.01
IUPAC Namecis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@H]1C1=[N+]2C(=O)C=C(Cn3nc(C(F)(F)F)cc3Cl)N=C2SC1C(F)(F)F
InChIInChI=1S/C16H9ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8,13H,1,5H2/q+1/t6-,8+,13?/m0/s1
InChIKeyXLQNQJVJXLNQCK-KQSHPWFPSA-N
XLogP3.63
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile (CID 121232434) is cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile is N#C[C@@H]1C[C@H]1C1=[N+]2C(=O)C=C(Cn3nc(C(F)(F)F)cc3Cl)N=C2SC1C(F)(F)F.
What is the InChIKey of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is XLQNQJVJXLNQCK-KQSHPWFPSA-N. The full InChI is InChI=1S/C16H9ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8,13H,1,5H2/q+1/t6-,8+,13?/m0/s1.
What are the key properties of cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile?
cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 468.79 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121232434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).