1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol

C16H20Cl2N2O — CID 83090725

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol
SMILESCn1cc(C(O)Cc2ccc(Cl)c(Cl)c2)c(C(C)(C)C)n1
InChIInChI=1S/C16H20Cl2N2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-5-6-12(17)13(18)7-10/h5-7,9,14,21H,8H2,1-4H3
InChIKeyXFUWPRRBDOAOTK-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.30
Rot. Bonds3

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol (PubChem CID 83090725) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol
PubChem CID83090725
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.26 g/mol
Exact Mass326.10
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol
SMILESCn1cc(C(O)Cc2ccc(Cl)c(Cl)c2)c(C(C)(C)C)n1
InChIInChI=1S/C16H20Cl2N2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-5-6-12(17)13(18)7-10/h5-7,9,14,21H,8H2,1-4H3
InChIKeyXFUWPRRBDOAOTK-UHFFFAOYSA-N
XLogP4.30
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
CID 83091470
2-(3,4-dichlorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 112670375
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol
CID 83091917
2-(3-chloro-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 103039152
(3-tert-butyl-1-methylpyrazol-4-yl)-(2,5-dichlorophenyl)methanol
CID 83091560
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 83091915
2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
CID 83091781
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 83091460
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 107883717
2-(4-tert-butylphenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 115990490
(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol
CID 83091647
1-(3,4-dichlorophenyl)-4,4-dimethylpentan-2-ol
CID 63046678

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol (CID 83090725) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol is Cn1cc(C(O)Cc2ccc(Cl)c(Cl)c2)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol?
The InChIKey is XFUWPRRBDOAOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-5-6-12(17)13(18)7-10/h5-7,9,14,21H,8H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol has a molecular weight of 327.26 g/mol, XLogP of 4.30, 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-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 83090725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).