O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate

C12H11FN2OS — CID 90331961

IUPACO-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate
SMILESCOC(=S)c1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-8-7-11(12(17)16-2)15(14-8)10-5-3-9(13)4-6-10/h3-7H,1-2H3
InChIKeyVFMKFSIBVDOYQA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.64
Rot. Bonds2

About O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate

O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate (PubChem CID 90331961) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameO-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate
PubChem CID90331961
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC NameO-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate
SMILESCOC(=S)c1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-8-7-11(12(17)16-2)15(14-8)10-5-3-9(13)4-6-10/h3-7H,1-2H3
InChIKeyVFMKFSIBVDOYQA-UHFFFAOYSA-N
XLogP2.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate?
The IUPAC name of O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate (CID 90331961) is O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate?
The canonical SMILES for O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate is COC(=S)c1cc(C)nn1-c1ccc(F)cc1.
What is the InChIKey of O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate?
The InChIKey is VFMKFSIBVDOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-8-7-11(12(17)16-2)15(14-8)10-5-3-9(13)4-6-10/h3-7H,1-2H3.
What are the key properties of O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate?
O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate has a molecular weight of 250.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(4-fluorophenyl)-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 90331961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).