4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole

C16H16FN3OS — CID 118528854

IUPAC4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cn1
InChIInChI=1S/C16H16FN3OS/c1-20-8-13(7-19-20)11-2-3-12(16(17)4-11)9-21-15-5-14(6-15)18-10-22/h2-4,7-8,14-15H,5-6,9H2,1H3
InChIKeyJGRYNKOFBVKUDI-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.38
Rot. Bonds5

About 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole

4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole (PubChem CID 118528854) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole
PubChem CID118528854
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cn1
InChIInChI=1S/C16H16FN3OS/c1-20-8-13(7-19-20)11-2-3-12(16(17)4-11)9-21-15-5-14(6-15)18-10-22/h2-4,7-8,14-15H,5-6,9H2,1H3
InChIKeyJGRYNKOFBVKUDI-UHFFFAOYSA-N
XLogP3.38
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.38
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 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole?
The IUPAC name of 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole (CID 118528854) is 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole is Cn1cc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cn1.
What is the InChIKey of 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole?
The InChIKey is JGRYNKOFBVKUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-20-8-13(7-19-20)11-2-3-12(16(17)4-11)9-21-15-5-14(6-15)18-10-22/h2-4,7-8,14-15H,5-6,9H2,1H3.
What are the key properties of 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole?
4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole has a molecular weight of 317.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methylpyrazole is sourced from PubChem (CID 118528854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).