3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole

C10H10F3N3OS — CID 166834018

IUPAC3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(N=C=S)nn1C1CCOCC1
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)8-5-9(14-6-18)15-16(8)7-1-3-17-4-2-7/h5,7H,1-4H2
InChIKeySNJZVGSKAVVIMU-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.99
Rot. Bonds2

About 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole

3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 166834018) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole
PubChem CID166834018
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(N=C=S)nn1C1CCOCC1
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)8-5-9(14-6-18)15-16(8)7-1-3-17-4-2-7/h5,7H,1-4H2
InChIKeySNJZVGSKAVVIMU-UHFFFAOYSA-N
XLogP2.99
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.99
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'}

Analyze 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole (CID 166834018) is 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(N=C=S)nn1C1CCOCC1.
What is the InChIKey of 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole?
The InChIKey is SNJZVGSKAVVIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c11-10(12,13)8-5-9(14-6-18)15-16(8)7-1-3-17-4-2-7/h5,7H,1-4H2.
What are the key properties of 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole?
3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 277.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 166834018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).