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

C14H19BrN2OS — CID 83091781

IUPAC2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)Cc2cc(Br)cs2)c(C(C)(C)C)n1
InChIInChI=1S/C14H19BrN2OS/c1-14(2,3)13-11(7-17(4)16-13)12(18)6-10-5-9(15)8-19-10/h5,7-8,12,18H,6H2,1-4H3
InChIKeyKLQSZNSKLPWKTA-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.82
Rot. Bonds3

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

2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol (PubChem CID 83091781) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
PubChem CID83091781
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)Cc2cc(Br)cs2)c(C(C)(C)C)n1
InChIInChI=1S/C14H19BrN2OS/c1-14(2,3)13-11(7-17(4)16-13)12(18)6-10-5-9(15)8-19-10/h5,7-8,12,18H,6H2,1-4H3
InChIKeyKLQSZNSKLPWKTA-UHFFFAOYSA-N
XLogP3.82
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 83091460
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-ethyl-1-methylpyrazol-5-yl)ethanol
CID 83091915
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
CID 83091470
2-(4-bromothiophen-2-yl)-1-(thiadiazol-5-yl)ethanol
CID 105090603
2-(4-bromothiophen-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 104769420
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-cyclopentylethanol
CID 83090014
(5-bromo-2-fluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
CID 83091258
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol
CID 83091917
1-(2-bromo-3-fluorophenyl)-2-(4-bromothiophen-2-yl)ethanol
CID 115790217
2-(4-bromothiophen-2-yl)-1-pyrimidin-2-ylethanol
CID 62608024
4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentan-1-ol
CID 83094621

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol (CID 83091781) is 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol is Cn1cc(C(O)Cc2cc(Br)cs2)c(C(C)(C)C)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
The InChIKey is KLQSZNSKLPWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-14(2,3)13-11(7-17(4)16-13)12(18)6-10-5-9(15)8-19-10/h5,7-8,12,18H,6H2,1-4H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol has a molecular weight of 343.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 83091781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).