5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide

C12H11BrFN3OS — CID 55243085

IUPAC5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2ccc(Br)cc2F)c1C(N)=S
InChIInChI=1S/C12H11BrFN3OS/c1-6-10(11(15)19)12(17(2)16-6)18-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H2,15,19)
InChIKeyVLHLMAVYLXDROS-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.06
Rot. Bonds3

About 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide

5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 55243085) has the molecular formula C12H11BrFN3OS and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID55243085
Molecular FormulaC12H11BrFN3OS
Molecular Weight344.21 g/mol
Exact Mass342.98
IUPAC Name5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2ccc(Br)cc2F)c1C(N)=S
InChIInChI=1S/C12H11BrFN3OS/c1-6-10(11(15)19)12(17(2)16-6)18-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H2,15,19)
InChIKeyVLHLMAVYLXDROS-UHFFFAOYSA-N
XLogP3.06
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 114673540
5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757025
5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
CID 172552761
ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
CID 172552622
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
CID 63753156
1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
CID 63756902
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757074
5-(4-chloro-3,5-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752296

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 55243085) is 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Oc2ccc(Br)cc2F)c1C(N)=S.
What is the InChIKey of 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is VLHLMAVYLXDROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3OS/c1-6-10(11(15)19)12(17(2)16-6)18-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H2,15,19).
What are the key properties of 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 344.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 55243085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).