(4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

C13H12BrF3N2OS — CID 114635098

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCn1ncc(Br)c1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12BrF3N2OS/c1-2-19-11(10(14)7-18-19)12(20)8-3-5-9(6-4-8)21-13(15,16)17/h3-7,12,20H,2H2,1H3
InChIKeyIEQUYTRJSKLGJL-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.36
Rot. Bonds4

About (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

(4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 114635098) has the molecular formula C13H12BrF3N2OS and a molecular weight of 381.22 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID114635098
Molecular FormulaC13H12BrF3N2OS
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCn1ncc(Br)c1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12BrF3N2OS/c1-2-19-11(10(14)7-18-19)12(20)8-3-5-9(6-4-8)21-13(15,16)17/h3-7,12,20H,2H2,1H3
InChIKeyIEQUYTRJSKLGJL-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-phenylethanol
CID 2950529
[1-Methyl-4-(trifluoromethyl)pyrazol-5-yl]-phenylmethanol
CID 102385474
(2-Fluorophenyl)(1-methyl-1H-pyrazol-5-yl)methanol
CID 63961772
(2-Bromo-5-fluorophenyl)-(1,4-dimethylpyrazol-5-yl)methanol
CID 71226070
[2-Bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpyrazol-3-yl)methanol
CID 71226470
[4-Propan-2-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methanol
CID 143590079
(4-fluorophenyl)(1-methyl-1H-pyrazol-5-yl)methanol
CID 49963881
(2-Ethylpyrazol-3-yl)-(4-fluorophenyl)methanol
CID 49963882
1-Phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 61631942
1-Phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
CID 61771542
1-Phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
CID 61773297
(1-Propylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63893578

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 114635098) is (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is CCn1ncc(Br)c1C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is IEQUYTRJSKLGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2OS/c1-2-19-11(10(14)7-18-19)12(20)8-3-5-9(6-4-8)21-13(15,16)17/h3-7,12,20H,2H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 381.22 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 114635098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).