1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol

C16H20BrClN2O — CID 115807950

IUPAC1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
SMILESCCC(CC)n1ccc(CC(O)c2cccc(Br)c2Cl)n1
InChIInChI=1S/C16H20BrClN2O/c1-3-12(4-2)20-9-8-11(19-20)10-15(21)13-6-5-7-14(17)16(13)18/h5-9,12,15,21H,3-4,10H2,1-2H3
InChIKeyQFHAJMOIQKBKRX-UHFFFAOYSA-N
MW371.71 g/mol
LogP4.94
Rot. Bonds6

About 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol

1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol (PubChem CID 115807950) has the molecular formula C16H20BrClN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
PubChem CID115807950
Molecular FormulaC16H20BrClN2O
Molecular Weight371.71 g/mol
Exact Mass370.04
IUPAC Name1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
SMILESCCC(CC)n1ccc(CC(O)c2cccc(Br)c2Cl)n1
InChIInChI=1S/C16H20BrClN2O/c1-3-12(4-2)20-9-8-11(19-20)10-15(21)13-6-5-7-14(17)16(13)18/h5-9,12,15,21H,3-4,10H2,1-2H3
InChIKeyQFHAJMOIQKBKRX-UHFFFAOYSA-N
XLogP4.94
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 64784853
1-(2,4-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 107947554
1-(2-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 64783495
1-(2-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785116
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
CID 115816458
1-(3-bromo-4-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 115808069
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785051
1-(3-bromo-2-chlorophenyl)-2-(2-methyltetrazol-5-yl)ethanol
CID 107065856
1-(3-bromo-2-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 115811518
2-(1-pentan-3-ylpyrazol-3-yl)-1-pyridin-3-ylethanol
CID 64784265
1-(2-amino-5-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 82683168
1-tert-butylsulfanyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 65133710

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol (CID 115807950) is 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol is CCC(CC)n1ccc(CC(O)c2cccc(Br)c2Cl)n1.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
The InChIKey is QFHAJMOIQKBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O/c1-3-12(4-2)20-9-8-11(19-20)10-15(21)13-6-5-7-14(17)16(13)18/h5-9,12,15,21H,3-4,10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol?
1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol has a molecular weight of 371.71 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 115807950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).