[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate

C14H12F3N3O2S — CID 97065107

IUPAC[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1[C@@H](OC(=O)c1sccc1C#N)C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c1-7-10(8(2)20(3)19-7)12(14(15,16)17)22-13(21)11-9(6-18)4-5-23-11/h4-5,12H,1-3H3/t12-/m1/s1
InChIKeyVTVKIRDDEHPILF-GFCCVEGCSA-N
MW343.33 g/mol
LogP3.43
Rot. Bonds3

About [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate

[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate (PubChem CID 97065107) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate
PubChem CID97065107
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1[C@@H](OC(=O)c1sccc1C#N)C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c1-7-10(8(2)20(3)19-7)12(14(15,16)17)22-13(21)11-9(6-18)4-5-23-11/h4-5,12H,1-3H3/t12-/m1/s1
InChIKeyVTVKIRDDEHPILF-GFCCVEGCSA-N
XLogP3.43
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate (CID 97065107) is [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate is Cc1nn(C)c(C)c1[C@@H](OC(=O)c1sccc1C#N)C(F)(F)F.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate?
The InChIKey is VTVKIRDDEHPILF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-7-10(8(2)20(3)19-7)12(14(15,16)17)22-13(21)11-9(6-18)4-5-23-11/h4-5,12H,1-3H3/t12-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate?
[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate has a molecular weight of 343.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate is sourced from PubChem (CID 97065107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).