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

C6H5F2N3S — CID 156696143

IUPAC3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole
SMILESCn1nc(C(F)F)cc1N=C=S
InChIInChI=1S/C6H5F2N3S/c1-11-5(9-3-12)2-4(10-11)6(7)8/h2,6H,1H3
InChIKeyCTUWXJLPROXZSM-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.09
Rot. Bonds2

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

3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole (PubChem CID 156696143) has the molecular formula C6H5F2N3S and a molecular weight of 189.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole
PubChem CID156696143
Molecular FormulaC6H5F2N3S
Molecular Weight189.19 g/mol
Exact Mass189.02
IUPAC Name3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole
SMILESCn1nc(C(F)F)cc1N=C=S
InChIInChI=1S/C6H5F2N3S/c1-11-5(9-3-12)2-4(10-11)6(7)8/h2,6H,1H3
InChIKeyCTUWXJLPROXZSM-UHFFFAOYSA-N
XLogP2.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole?
The IUPAC name of 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole (CID 156696143) is 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole is Cn1nc(C(F)F)cc1N=C=S.
What is the InChIKey of 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole?
The InChIKey is CTUWXJLPROXZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3S/c1-11-5(9-3-12)2-4(10-11)6(7)8/h2,6H,1H3.
What are the key properties of 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole?
3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole has a molecular weight of 189.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-isothiocyanato-1-methylpyrazole is sourced from PubChem (CID 156696143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).