1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol

C16H20ClFN2O — CID 83091917

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol
SMILESCn1cc(C(O)Cc2c(F)cccc2Cl)c(C(C)(C)C)n1
InChIInChI=1S/C16H20ClFN2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-12(17)6-5-7-13(10)18/h5-7,9,14,21H,8H2,1-4H3
InChIKeyBMYKZHSFSUVKGI-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.79
Rot. Bonds3

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol (PubChem CID 83091917) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol
PubChem CID83091917
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol
SMILESCn1cc(C(O)Cc2c(F)cccc2Cl)c(C(C)(C)C)n1
InChIInChI=1S/C16H20ClFN2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-12(17)6-5-7-13(10)18/h5-7,9,14,21H,8H2,1-4H3
InChIKeyBMYKZHSFSUVKGI-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol
CID 83090725
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
CID 83091470
(3-tert-butyl-1-methylpyrazol-4-yl)-(2-fluorophenyl)methanol
CID 83090575
2-(2-chloro-6-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanol
CID 81478146
2-(2-chloro-6-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanol
CID 82891487
(3-tert-butyl-1-methylpyrazol-4-yl)-(2,5-dichlorophenyl)methanol
CID 83091560
2-(2-chloro-6-fluorophenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 62388239
2-(2-chloro-3-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 112653181
1-(3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanol
CID 81263148
2-(2-chloro-6-fluorophenyl)-1-pyridin-4-ylethanol
CID 61495940
2-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)ethanol
CID 61100900
2-(2-chloro-6-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanol
CID 61083005

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol (CID 83091917) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol is Cn1cc(C(O)Cc2c(F)cccc2Cl)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol?
The InChIKey is BMYKZHSFSUVKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-12(17)6-5-7-13(10)18/h5-7,9,14,21H,8H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol has a molecular weight of 310.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol is sourced from PubChem (CID 83091917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).