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

C12H11FN2S — CID 63353960

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione
SMILESFc1ccc(-n2[nH]c(C3CC3)cc2=S)cc1
InChIInChI=1S/C12H11FN2S/c13-9-3-5-10(6-4-9)15-12(16)7-11(14-15)8-1-2-8/h3-8,14H,1-2H2
InChIKeyLUJABCJITKCWLO-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.55
Rot. Bonds2

About 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione

5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione (PubChem CID 63353960) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione
PubChem CID63353960
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione
SMILESFc1ccc(-n2[nH]c(C3CC3)cc2=S)cc1
InChIInChI=1S/C12H11FN2S/c13-9-3-5-10(6-4-9)15-12(16)7-11(14-15)8-1-2-8/h3-8,14H,1-2H2
InChIKeyLUJABCJITKCWLO-UHFFFAOYSA-N
XLogP3.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.55
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 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione (CID 63353960) is 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione is Fc1ccc(-n2[nH]c(C3CC3)cc2=S)cc1.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione?
The InChIKey is LUJABCJITKCWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c13-9-3-5-10(6-4-9)15-12(16)7-11(14-15)8-1-2-8/h3-8,14H,1-2H2.
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione?
5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione has a molecular weight of 234.30 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 63353960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).