1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol

C13H16BrN3O — CID 56828859

IUPAC1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
SMILESOC(CNCCn1cccn1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O/c14-12-4-1-3-11(9-12)13(18)10-15-6-8-17-7-2-5-16-17/h1-5,7,9,13,15,18H,6,8,10H2
InChIKeySEUISXJZDQNXJR-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.97
Rot. Bonds6

About 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol

1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol (PubChem CID 56828859) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
PubChem CID56828859
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
SMILESOC(CNCCn1cccn1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O/c14-12-4-1-3-11(9-12)13(18)10-15-6-8-17-7-2-5-16-17/h1-5,7,9,13,15,18H,6,8,10H2
InChIKeySEUISXJZDQNXJR-UHFFFAOYSA-N
XLogP1.97
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol (CID 56828859) is 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol is OC(CNCCn1cccn1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
The InChIKey is SEUISXJZDQNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-12-4-1-3-11(9-12)13(18)10-15-6-8-17-7-2-5-16-17/h1-5,7,9,13,15,18H,6,8,10H2.
What are the key properties of 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol has a molecular weight of 310.19 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol is sourced from PubChem (CID 56828859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).