2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol

C13H12ClF3N2O — CID 115832377

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol
SMILESCc1nn(C)c(Cl)c1CC(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12ClF3N2O/c1-6-8(13(14)19(2)18-6)5-10(20)7-3-4-9(15)12(17)11(7)16/h3-4,10,20H,5H2,1-2H3
InChIKeyIGLHROOTOMQSHI-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.08
Rot. Bonds3

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol (PubChem CID 115832377) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol
PubChem CID115832377
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol
SMILESCc1nn(C)c(Cl)c1CC(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12ClF3N2O/c1-6-8(13(14)19(2)18-6)5-10(20)7-3-4-9(15)12(17)11(7)16/h3-4,10,20H,5H2,1-2H3
InChIKeyIGLHROOTOMQSHI-UHFFFAOYSA-N
XLogP3.08
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-fluorophenyl)ethanol
CID 113470074
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanol
CID 105125344
1-(3-bromo-2-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanol
CID 115832418
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromophenyl)ethanol
CID 115832431
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4-methylsulfanylphenyl)ethanol
CID 115832346
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,6-difluoro-3-methylphenyl)-N-methylethanamine
CID 105035152
1-(4-aminophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanol
CID 106695531
2-(2,6-dichlorophenyl)-1-(2,3,4-trifluorophenyl)ethanol
CID 62964279
1-(2-amino-3-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanol
CID 107469558
1-(4-bromo-2-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 114906337
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-pyrimidin-4-ylethanol
CID 113470079
1-(2-bromo-4-chlorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 107995113

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol (CID 115832377) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol is Cc1nn(C)c(Cl)c1CC(O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol?
The InChIKey is IGLHROOTOMQSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c1-6-8(13(14)19(2)18-6)5-10(20)7-3-4-9(15)12(17)11(7)16/h3-4,10,20H,5H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol has a molecular weight of 304.70 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol is sourced from PubChem (CID 115832377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).