3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole

C13H12FN3O2S — CID 146741793

IUPAC3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole
SMILESCn1ccc(OCc2c(N=C=O)cccc2SCF)n1
InChIInChI=1S/C13H12FN3O2S/c1-17-6-5-13(16-17)19-7-10-11(15-9-18)3-2-4-12(10)20-8-14/h2-6H,7-8H2,1H3
InChIKeyRKYTXJCRBFNKFE-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.99
Rot. Bonds6

About 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole

3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole (PubChem CID 146741793) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole
PubChem CID146741793
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole
SMILESCn1ccc(OCc2c(N=C=O)cccc2SCF)n1
InChIInChI=1S/C13H12FN3O2S/c1-17-6-5-13(16-17)19-7-10-11(15-9-18)3-2-4-12(10)20-8-14/h2-6H,7-8H2,1H3
InChIKeyRKYTXJCRBFNKFE-UHFFFAOYSA-N
XLogP2.99
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole?
The IUPAC name of 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole (CID 146741793) is 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole.
What is the SMILES notation for 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole?
The canonical SMILES for 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole is Cn1ccc(OCc2c(N=C=O)cccc2SCF)n1.
What is the InChIKey of 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole?
The InChIKey is RKYTXJCRBFNKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-17-6-5-13(16-17)19-7-10-11(15-9-18)3-2-4-12(10)20-8-14/h2-6H,7-8H2,1H3.
What are the key properties of 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole?
3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole has a molecular weight of 293.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(fluoromethylsulfanyl)-6-isocyanatophenyl]methoxy]-1-methylpyrazole is sourced from PubChem (CID 146741793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).