[fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium

C4H4FN2OS+ — CID 174899901

IUPAC[fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium
SMILESO=[S+]C(F)c1ccn[nH]1
InChIInChI=1S/C4H4FN2OS/c5-4(9-8)3-1-2-6-7-3/h1-2,4H,(H,6,7)/q+1
InChIKeyRRXXKPCUEFBAOR-UHFFFAOYSA-N
MW147.15 g/mol
LogP0.81
Rot. Bonds2

About [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium

[fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium (PubChem CID 174899901) has the molecular formula C4H4FN2OS+ and a molecular weight of 147.15 g/mol. Its IUPAC name is [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium.

Molecular Properties

Compound Name[fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium
PubChem CID174899901
Molecular FormulaC4H4FN2OS+
Molecular Weight147.15 g/mol
Exact Mass147.00
IUPAC Name[fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium
SMILESO=[S+]C(F)c1ccn[nH]1
InChIInChI=1S/C4H4FN2OS/c5-4(9-8)3-1-2-6-7-3/h1-2,4H,(H,6,7)/q+1
InChIKeyRRXXKPCUEFBAOR-UHFFFAOYSA-N
XLogP0.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium?
The IUPAC name of [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium (CID 174899901) is [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium.
What is the SMILES notation for [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium?
The canonical SMILES for [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium is O=[S+]C(F)c1ccn[nH]1.
What is the InChIKey of [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium?
The InChIKey is RRXXKPCUEFBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN2OS/c5-4(9-8)3-1-2-6-7-3/h1-2,4H,(H,6,7)/q+1.
What are the key properties of [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium?
[fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium has a molecular weight of 147.15 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(1H-pyrazol-5-yl)methyl]-oxosulfanium is sourced from PubChem (CID 174899901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).