2-(4-fluorophenyl)-1H-pyrazole-3-thione

C9H7FN2S — CID 90028212

IUPAC2-(4-fluorophenyl)-1H-pyrazole-3-thione
SMILESFc1ccc(-n2[nH]ccc2=S)cc1
InChIInChI=1S/C9H7FN2S/c10-7-1-3-8(4-2-7)12-9(13)5-6-11-12/h1-6,11H
InChIKeyDGKKNJQQEVTCBZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.67
Rot. Bonds1

About 2-(4-fluorophenyl)-1H-pyrazole-3-thione

2-(4-fluorophenyl)-1H-pyrazole-3-thione (PubChem CID 90028212) has the molecular formula C9H7FN2S and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1H-pyrazole-3-thione
PubChem CID90028212
Molecular FormulaC9H7FN2S
Molecular Weight194.23 g/mol
Exact Mass194.03
IUPAC Name2-(4-fluorophenyl)-1H-pyrazole-3-thione
SMILESFc1ccc(-n2[nH]ccc2=S)cc1
InChIInChI=1S/C9H7FN2S/c10-7-1-3-8(4-2-7)12-9(13)5-6-11-12/h1-6,11H
InChIKeyDGKKNJQQEVTCBZ-UHFFFAOYSA-N
XLogP2.67
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-(4-fluorophenyl)-1H-pyrazole-3-thione (CID 90028212) is 2-(4-fluorophenyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-(4-fluorophenyl)-1H-pyrazole-3-thione is Fc1ccc(-n2[nH]ccc2=S)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1H-pyrazole-3-thione?
The InChIKey is DGKKNJQQEVTCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S/c10-7-1-3-8(4-2-7)12-9(13)5-6-11-12/h1-6,11H.
What are the key properties of 2-(4-fluorophenyl)-1H-pyrazole-3-thione?
2-(4-fluorophenyl)-1H-pyrazole-3-thione has a molecular weight of 194.23 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 90028212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).