3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole

C6H5F2N3OS — CID 156696433

IUPAC3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole
SMILESCn1nc(OC(F)F)cc1N=C=S
InChIInChI=1S/C6H5F2N3OS/c1-11-4(9-3-13)2-5(10-11)12-6(7)8/h2,6H,1H3
InChIKeyCJGADWHFVBJTQC-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.76
Rot. Bonds3

About 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole

3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole (PubChem CID 156696433) has the molecular formula C6H5F2N3OS and a molecular weight of 205.19 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole
PubChem CID156696433
Molecular FormulaC6H5F2N3OS
Molecular Weight205.19 g/mol
Exact Mass205.01
IUPAC Name3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole
SMILESCn1nc(OC(F)F)cc1N=C=S
InChIInChI=1S/C6H5F2N3OS/c1-11-4(9-3-13)2-5(10-11)12-6(7)8/h2,6H,1H3
InChIKeyCJGADWHFVBJTQC-UHFFFAOYSA-N
XLogP1.76
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.76
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-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole?
The IUPAC name of 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole (CID 156696433) is 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole.
What is the SMILES notation for 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole?
The canonical SMILES for 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole is Cn1nc(OC(F)F)cc1N=C=S.
What is the InChIKey of 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole?
The InChIKey is CJGADWHFVBJTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3OS/c1-11-4(9-3-13)2-5(10-11)12-6(7)8/h2,6H,1H3.
What are the key properties of 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole?
3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole has a molecular weight of 205.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-isothiocyanato-1-methylpyrazole is sourced from PubChem (CID 156696433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).