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

C16H21ClN2O — CID 83091470

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
SMILESCn1cc(C(O)Cc2cccc(Cl)c2)c(C(C)(C)C)n1
InChIInChI=1S/C16H21ClN2O/c1-16(2,3)15-13(10-19(4)18-15)14(20)9-11-6-5-7-12(17)8-11/h5-8,10,14,20H,9H2,1-4H3
InChIKeyXJDFNIOJEOZZIP-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.65
Rot. Bonds3

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

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol (PubChem CID 83091470) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
PubChem CID83091470
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
SMILESCn1cc(C(O)Cc2cccc(Cl)c2)c(C(C)(C)C)n1
InChIInChI=1S/C16H21ClN2O/c1-16(2,3)15-13(10-19(4)18-15)14(20)9-11-6-5-7-12(17)8-11/h5-8,10,14,20H,9H2,1-4H3
InChIKeyXJDFNIOJEOZZIP-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.65
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-(2-chloro-6-fluorophenyl)ethanol
CID 83091917
(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-(3,4-dichlorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 112670375
(3-tert-butyl-1-methylpyrazol-4-yl)-phenylmethanol
CID 83090018
2-(3-chlorophenyl)-1-(2-methyl-3-pyridinyl)ethanol
CID 105076776
2-(3-chlorophenyl)-1-(4-methyl-3-pyridinyl)ethanol
CID 66271614
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
2-(3-chlorophenyl)-1-(5-chloroquinolin-8-yl)ethanol
CID 115960037

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol (CID 83091470) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol is Cn1cc(C(O)Cc2cccc(Cl)c2)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol?
The InChIKey is XJDFNIOJEOZZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-16(2,3)15-13(10-19(4)18-15)14(20)9-11-6-5-7-12(17)8-11/h5-8,10,14,20H,9H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol has a molecular weight of 292.81 g/mol, XLogP of 3.65, 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-chlorophenyl)ethanol is sourced from PubChem (CID 83091470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).