3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole

C14H9BrF2N2S — CID 135066479

IUPAC3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole
SMILESFC(F)(Br)c1cc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C14H9BrF2N2S/c15-14(16,17)13-9-11(12-7-4-8-20-12)19(18-13)10-5-2-1-3-6-10/h1-9H
InChIKeySTWHPXOLCMBRTQ-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.05
Rot. Bonds3

About 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole

3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole (PubChem CID 135066479) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole
PubChem CID135066479
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole
SMILESFC(F)(Br)c1cc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C14H9BrF2N2S/c15-14(16,17)13-9-11(12-7-4-8-20-12)19(18-13)10-5-2-1-3-6-10/h1-9H
InChIKeySTWHPXOLCMBRTQ-UHFFFAOYSA-N
XLogP5.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(5-Bromo-thiophen-2-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10742263
4-[5-(5-Methylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315630
4-(5-Thiophen-2-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 2799866
Methyl 4-phenyldiazenyl-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole-1-carbodithioate
CID 339361
1-(4-Methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812745
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727429
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727534
1-(4-Chlorophenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812744
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 4076860
1-Phenyl-3-(2-thienyl)pyrazole
CID 12026713
N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 2799878
1-Phenyl-3-(trifluoromethyl)-5-(2-thienyl)-1H-pyrazole
CID 2804164

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole?
The IUPAC name of 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole (CID 135066479) is 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole?
The canonical SMILES for 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole is FC(F)(Br)c1cc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole?
The InChIKey is STWHPXOLCMBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c15-14(16,17)13-9-11(12-7-4-8-20-12)19(18-13)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole?
3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole has a molecular weight of 355.21 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-1-phenyl-5-thiophen-2-ylpyrazole is sourced from PubChem (CID 135066479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).