2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol

C14H17BrFN3O — CID 110932126

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
SMILESCn1cc(CN(CCO)Cc2cc(Br)ccc2F)cn1
InChIInChI=1S/C14H17BrFN3O/c1-18-8-11(7-17-18)9-19(4-5-20)10-12-6-13(15)2-3-14(12)16/h2-3,6-8,20H,4-5,9-10H2,1H3
InChIKeyYKYXXVZSUDBLCQ-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.32
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol

2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol (PubChem CID 110932126) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
PubChem CID110932126
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
SMILESCn1cc(CN(CCO)Cc2cc(Br)ccc2F)cn1
InChIInChI=1S/C14H17BrFN3O/c1-18-8-11(7-17-18)9-19(4-5-20)10-12-6-13(15)2-3-14(12)16/h2-3,6-8,20H,4-5,9-10H2,1H3
InChIKeyYKYXXVZSUDBLCQ-UHFFFAOYSA-N
XLogP2.32
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 46995292
2-[2,2-difluoroethyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 107485701
2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol
CID 122143727
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80678771
3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-ethylpropanamide
CID 110932129
3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109884
N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethyl)ethanesulfonamide
CID 111439949
2-[N-[(1-methylpyrazol-4-yl)methyl]anilino]ethanol
CID 110881469
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
CID 62125859
N'-benzyl-N'-[(5-bromo-2-fluorophenyl)methyl]propane-1,3-diamine
CID 107365337
5-bromo-N-methyl-2-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442401

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol (CID 110932126) is 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol is Cn1cc(CN(CCO)Cc2cc(Br)ccc2F)cn1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
The InChIKey is YKYXXVZSUDBLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-18-8-11(7-17-18)9-19(4-5-20)10-12-6-13(15)2-3-14(12)16/h2-3,6-8,20H,4-5,9-10H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol has a molecular weight of 342.21 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol is sourced from PubChem (CID 110932126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).