3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole

C11H12F3N3OS — CID 157042271

IUPAC3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(N=C=S)nn1CC1CCCOC1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)9-4-10(15-7-19)16-17(9)5-8-2-1-3-18-6-8/h4,8H,1-3,5-6H2
InChIKeyKDPDHWLJLZMCPT-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.06
Rot. Bonds3

About 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole

3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole (PubChem CID 157042271) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
PubChem CID157042271
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(N=C=S)nn1CC1CCCOC1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)9-4-10(15-7-19)16-17(9)5-8-2-1-3-18-6-8/h4,8H,1-3,5-6H2
InChIKeyKDPDHWLJLZMCPT-UHFFFAOYSA-N
XLogP3.06
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole (CID 157042271) is 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(N=C=S)nn1CC1CCCOC1.
What is the InChIKey of 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is KDPDHWLJLZMCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)9-4-10(15-7-19)16-17(9)5-8-2-1-3-18-6-8/h4,8H,1-3,5-6H2.
What are the key properties of 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 291.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 157042271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).