N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

C13H15BrFN3O — CID 107627583

IUPACN-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C13H15BrFN3O/c1-19-7-5-16-9-11-4-6-18(17-11)13-8-10(15)2-3-12(13)14/h2-4,6,8,16H,5,7,9H2,1H3
InChIKeyUFADGONURBLSCT-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.51
Rot. Bonds6

About N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 107627583) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID107627583
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC NameN-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C13H15BrFN3O/c1-19-7-5-16-9-11-4-6-18(17-11)13-8-10(15)2-3-12(13)14/h2-4,6,8,16H,5,7,9H2,1H3
InChIKeyUFADGONURBLSCT-UHFFFAOYSA-N
XLogP2.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107623497
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107370965
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107639463
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine
CID 79771902
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 107623495
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 63070560
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
N-[[1-(2-bromo-5-methylphenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 82759345

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 107627583) is N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(-c2cc(F)ccc2Br)n1.
What is the InChIKey of N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is UFADGONURBLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-19-7-5-16-9-11-4-6-18(17-11)13-8-10(15)2-3-12(13)14/h2-4,6,8,16H,5,7,9H2,1H3.
What are the key properties of N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 328.19 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107627583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).