S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate

C13H12BrClN2OS — CID 2744344

IUPACS-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
SMILESCCn1nc(C)c(Br)c1C(=O)Sc1ccccc1Cl
InChIInChI=1S/C13H12BrClN2OS/c1-3-17-12(11(14)8(2)16-17)13(18)19-10-7-5-4-6-9(10)15/h4-7H,3H2,1-2H3
InChIKeyQJCXHWVUGNSJBD-UHFFFAOYSA-N
MW359.68 g/mol
LogP4.56
Rot. Bonds3

About S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate

S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate (PubChem CID 2744344) has the molecular formula C13H12BrClN2OS and a molecular weight of 359.68 g/mol. Its IUPAC name is S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate.

Molecular Properties

Compound NameS-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
PubChem CID2744344
Molecular FormulaC13H12BrClN2OS
Molecular Weight359.68 g/mol
Exact Mass357.95
IUPAC NameS-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
SMILESCCn1nc(C)c(Br)c1C(=O)Sc1ccccc1Cl
InChIInChI=1S/C13H12BrClN2OS/c1-3-17-12(11(14)8(2)16-17)13(18)19-10-7-5-4-6-9(10)15/h4-7H,3H2,1-2H3
InChIKeyQJCXHWVUGNSJBD-UHFFFAOYSA-N
XLogP4.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 54.56
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-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
The IUPAC name of S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate (CID 2744344) is S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate.
What is the SMILES notation for S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
The canonical SMILES for S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate is CCn1nc(C)c(Br)c1C(=O)Sc1ccccc1Cl.
What is the InChIKey of S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
The InChIKey is QJCXHWVUGNSJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2OS/c1-3-17-12(11(14)8(2)16-17)13(18)19-10-7-5-4-6-9(10)15/h4-7H,3H2,1-2H3.
What are the key properties of S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate has a molecular weight of 359.68 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate is sourced from PubChem (CID 2744344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).