methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate

C16H11BrCl2F3N3O2S — CID 59385336

IUPACmethyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
SMILESCOC(=O)C(Br)Cc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11BrCl2F3N3O2S/c1-27-15(26)8(17)5-12-14(28-2)11(6-23)24-25(12)13-9(18)3-7(4-10(13)19)16(20,21)22/h3-4,8H,5H2,1-2H3
InChIKeyDJTCYGGYOKCPLI-UHFFFAOYSA-N
MW517.15 g/mol
LogP5.27
Rot. Bonds5

About methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate

methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate (PubChem CID 59385336) has the molecular formula C16H11BrCl2F3N3O2S and a molecular weight of 517.15 g/mol. Its IUPAC name is methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
PubChem CID59385336
Molecular FormulaC16H11BrCl2F3N3O2S
Molecular Weight517.15 g/mol
Exact Mass514.91
IUPAC Namemethyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
SMILESCOC(=O)C(Br)Cc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11BrCl2F3N3O2S/c1-27-15(26)8(17)5-12-14(28-2)11(6-23)24-25(12)13-9(18)3-7(4-10(13)19)16(20,21)22/h3-4,8H,5H2,1-2H3
InChIKeyDJTCYGGYOKCPLI-UHFFFAOYSA-N
XLogP5.27
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.15
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
2-methoxyethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-methylcarbamate
CID 11584649
[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
CID 54515896
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
CID 19424151
N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
CID 54109430
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 15980441
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 118070164
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate (CID 59385336) is methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate is COC(=O)C(Br)Cc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate?
The InChIKey is DJTCYGGYOKCPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2F3N3O2S/c1-27-15(26)8(17)5-12-14(28-2)11(6-23)24-25(12)13-9(18)3-7(4-10(13)19)16(20,21)22/h3-4,8H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate?
methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate has a molecular weight of 517.15 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate is sourced from PubChem (CID 59385336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).