2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol

C12H14BrN3O2 — CID 110928826

IUPAC2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol
SMILESOCCn1cc(NCc2cccc(Br)c2O)cn1
InChIInChI=1S/C12H14BrN3O2/c13-11-3-1-2-9(12(11)18)6-14-10-7-15-16(8-10)4-5-17/h1-3,7-8,14,17-18H,4-6H2
InChIKeyWLHGEMHIEJAVOR-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.96
Rot. Bonds5

About 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol

2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol (PubChem CID 110928826) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol
PubChem CID110928826
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol
SMILESOCCn1cc(NCc2cccc(Br)c2O)cn1
InChIInChI=1S/C12H14BrN3O2/c13-11-3-1-2-9(12(11)18)6-14-10-7-15-16(8-10)4-5-17/h1-3,7-8,14,17-18H,4-6H2
InChIKeyWLHGEMHIEJAVOR-UHFFFAOYSA-N
XLogP1.96
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-bromo-6-chlorophenyl)methylamino]pyrazol-1-yl]ethanol
CID 146104499
2-[4-(1H-indol-4-ylmethylamino)pyrazol-1-yl]ethanol
CID 110924581
2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol
CID 110928870
2-[4-[(5-bromothiophen-2-yl)methylamino]pyrazol-1-yl]ethanol
CID 115607977
2-[[(1-propylpyrazol-4-yl)amino]methyl]phenol;hydrochloride
CID 126965558
2-bromo-6-[[(6-fluoro-3-pyridinyl)amino]methyl]phenol
CID 103934212
2-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]pyrazol-1-yl]acetamide
CID 112606480
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-[4-[(1-ethylpyrazol-4-yl)methylamino]pyrazol-1-yl]ethanol
CID 122166813
2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol
CID 110928875
2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 61392128
2-ethoxy-6-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 43534946

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol (CID 110928826) is 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol is OCCn1cc(NCc2cccc(Br)c2O)cn1.
What is the InChIKey of 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol?
The InChIKey is WLHGEMHIEJAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-11-3-1-2-9(12(11)18)6-14-10-7-15-16(8-10)4-5-17/h1-3,7-8,14,17-18H,4-6H2.
What are the key properties of 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol?
2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol has a molecular weight of 312.17 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]methyl]phenol is sourced from PubChem (CID 110928826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).