O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate

C13H11N3OS — CID 87582409

IUPACO-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate
SMILESCOC(=S)c1cc(C)nn1-c1cccc(C#N)c1
InChIInChI=1S/C13H11N3OS/c1-9-6-12(13(18)17-2)16(15-9)11-5-3-4-10(7-11)8-14/h3-7H,1-2H3
InChIKeyBQTKEIMARVWUAP-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.37
Rot. Bonds2

About O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate

O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate (PubChem CID 87582409) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameO-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate
PubChem CID87582409
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC NameO-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate
SMILESCOC(=S)c1cc(C)nn1-c1cccc(C#N)c1
InChIInChI=1S/C13H11N3OS/c1-9-6-12(13(18)17-2)16(15-9)11-5-3-4-10(7-11)8-14/h3-7H,1-2H3
InChIKeyBQTKEIMARVWUAP-UHFFFAOYSA-N
XLogP2.37
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate?
The IUPAC name of O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate (CID 87582409) is O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate?
The canonical SMILES for O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate is COC(=S)c1cc(C)nn1-c1cccc(C#N)c1.
What is the InChIKey of O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate?
The InChIKey is BQTKEIMARVWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-9-6-12(13(18)17-2)16(15-9)11-5-3-4-10(7-11)8-14/h3-7H,1-2H3.
What are the key properties of O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate?
O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate has a molecular weight of 257.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 87582409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).