S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate

C13H13BrN2OS — CID 2744546

IUPACS-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
SMILESCCn1nc(C)cc1C(=O)Sc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2OS/c1-3-16-12(7-9(2)15-16)13(17)18-11-6-4-5-10(14)8-11/h4-8H,3H2,1-2H3
InChIKeyROBJUGYLCFSDHA-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.91
Rot. Bonds3

About S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate

S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate (PubChem CID 2744546) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
PubChem CID2744546
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC NameS-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
SMILESCCn1nc(C)cc1C(=O)Sc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2OS/c1-3-16-12(7-9(2)15-16)13(17)18-11-6-4-5-10(14)8-11/h4-8H,3H2,1-2H3
InChIKeyROBJUGYLCFSDHA-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
The IUPAC name of S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate (CID 2744546) is S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
The canonical SMILES for S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate is CCn1nc(C)cc1C(=O)Sc1cccc(Br)c1.
What is the InChIKey of S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
The InChIKey is ROBJUGYLCFSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-3-16-12(7-9(2)15-16)13(17)18-11-6-4-5-10(14)8-11/h4-8H,3H2,1-2H3.
What are the key properties of S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate has a molecular weight of 325.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-bromophenyl) 2-ethyl-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 2744546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).