1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol

C14H18BrClN2OS — CID 102829914

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
SMILESCCC(CC)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C14H18BrClN2OS/c1-3-10(4-2)18-6-5-9(17-18)7-12(19)13-8-11(15)14(16)20-13/h5-6,8,10,12,19H,3-4,7H2,1-2H3
InChIKeyDEQVQALAGPLFIC-UHFFFAOYSA-N
MW377.74 g/mol
LogP5.00
Rot. Bonds6

About 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol

1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol (PubChem CID 102829914) has the molecular formula C14H18BrClN2OS and a molecular weight of 377.74 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
PubChem CID102829914
Molecular FormulaC14H18BrClN2OS
Molecular Weight377.74 g/mol
Exact Mass376.00
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
SMILESCCC(CC)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C14H18BrClN2OS/c1-3-10(4-2)18-6-5-9(17-18)7-12(19)13-8-11(15)14(16)20-13/h5-6,8,10,12,19H,3-4,7H2,1-2H3
InChIKeyDEQVQALAGPLFIC-UHFFFAOYSA-N
XLogP5.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Bromothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 11536370
(5-Bromothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 11587150
(3-Bromothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 115381011
(5-Bromothiophen-2-yl)-(2-ethylpyrazol-3-yl)methanol
CID 49962850
(5-Chlorothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 63960723
(5-Bromothiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 63974619
(5-Chlorothiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 63976750
(5-Chlorothiophen-2-yl)-(2-ethylpyrazol-3-yl)methanol
CID 63976751
(4-Bromothiophen-2-yl)-(2-ethylpyrazol-3-yl)methanol
CID 64306959
(4-Bromothiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 64307172
1-(5-Bromothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64770983
1-(1-Propan-2-ylpyrazol-3-yl)-3-thiophen-2-ylpropan-2-ol
CID 64771539

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol (CID 102829914) is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol is CCC(CC)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
The InChIKey is DEQVQALAGPLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2OS/c1-3-10(4-2)18-6-5-9(17-18)7-12(19)13-8-11(15)14(16)20-13/h5-6,8,10,12,19H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol has a molecular weight of 377.74 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 102829914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).