3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

C10H8F5N3OS — CID 164559605

IUPAC3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESFC(F)(F)C(F)(F)c1cc(N=C=S)nn1[C@H]1CCOC1
InChIInChI=1S/C10H8F5N3OS/c11-9(12,10(13,14)15)7-3-8(16-5-20)17-18(7)6-1-2-19-4-6/h3,6H,1-2,4H2/t6-/m0/s1
InChIKeyYSCJYPDKWZZDBC-LURJTMIESA-N
MW313.25 g/mol
LogP3.23
Rot. Bonds3

About 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 164559605) has the molecular formula C10H8F5N3OS and a molecular weight of 313.25 g/mol. Its IUPAC name is 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID164559605
Molecular FormulaC10H8F5N3OS
Molecular Weight313.25 g/mol
Exact Mass313.03
IUPAC Name3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESFC(F)(F)C(F)(F)c1cc(N=C=S)nn1[C@H]1CCOC1
InChIInChI=1S/C10H8F5N3OS/c11-9(12,10(13,14)15)7-3-8(16-5-20)17-18(7)6-1-2-19-4-6/h3,6H,1-2,4H2/t6-/m0/s1
InChIKeyYSCJYPDKWZZDBC-LURJTMIESA-N
XLogP3.23
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 164559605) is 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is FC(F)(F)C(F)(F)c1cc(N=C=S)nn1[C@H]1CCOC1.
What is the InChIKey of 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is YSCJYPDKWZZDBC-LURJTMIESA-N. The full InChI is InChI=1S/C10H8F5N3OS/c11-9(12,10(13,14)15)7-3-8(16-5-20)17-18(7)6-1-2-19-4-6/h3,6H,1-2,4H2/t6-/m0/s1.
What are the key properties of 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 313.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 164559605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).