3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine

C10H7FN4S — CID 86700629

IUPAC3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
SMILESCc1nn(-c2cncc(F)c2)cc1N=C=S
InChIInChI=1S/C10H7FN4S/c1-7-10(13-6-16)5-15(14-7)9-2-8(11)3-12-4-9/h2-5H,1H3
InChIKeyDZKTWVPICHUIBD-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.45
Rot. Bonds2

About 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine

3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine (PubChem CID 86700629) has the molecular formula C10H7FN4S and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine.

Molecular Properties

Compound Name3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
PubChem CID86700629
Molecular FormulaC10H7FN4S
Molecular Weight234.26 g/mol
Exact Mass234.04
IUPAC Name3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
SMILESCc1nn(-c2cncc(F)c2)cc1N=C=S
InChIInChI=1S/C10H7FN4S/c1-7-10(13-6-16)5-15(14-7)9-2-8(11)3-12-4-9/h2-5H,1H3
InChIKeyDZKTWVPICHUIBD-UHFFFAOYSA-N
XLogP2.45
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.45
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-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
The IUPAC name of 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine (CID 86700629) is 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine.
What is the SMILES notation for 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
The canonical SMILES for 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine is Cc1nn(-c2cncc(F)c2)cc1N=C=S.
What is the InChIKey of 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
The InChIKey is DZKTWVPICHUIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4S/c1-7-10(13-6-16)5-15(14-7)9-2-8(11)3-12-4-9/h2-5H,1H3.
What are the key properties of 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine has a molecular weight of 234.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine is sourced from PubChem (CID 86700629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).