N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

C14H19BrN4O — CID 104811700

IUPACN-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(Br)cn2)nc1C
InChIInChI=1S/C14H19BrN4O/c1-11-12(7-16-5-6-20-2)9-19(18-11)10-14-4-3-13(15)8-17-14/h3-4,8-9,16H,5-7,10H2,1-2H3
InChIKeyGQYAHNAPPBQVSB-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.13
Rot. Bonds7

About N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 104811700) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID104811700
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(Br)cn2)nc1C
InChIInChI=1S/C14H19BrN4O/c1-11-12(7-16-5-6-20-2)9-19(18-11)10-14-4-3-13(15)8-17-14/h3-4,8-9,16H,5-7,10H2,1-2H3
InChIKeyGQYAHNAPPBQVSB-UHFFFAOYSA-N
XLogP2.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 104811695
5-bromo-2-[(4-chloro-3-methylpyrazol-1-yl)methyl]pyridine
CID 104809313
N-[[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66442415
1-(5-bromo-2-pyridinyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112668648
N-[[5-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]methyl]-2-methoxyethanamine
CID 104796402
N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 113474440
2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
CID 114268880
2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112705308
2-methoxy-N-[[3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 65165467
5-bromo-2-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 104809156
2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 104810681
4-[(5-bromo-2-pyridinyl)methylamino]-1-methoxybutan-2-ol
CID 103876253

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 104811700) is N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2ccc(Br)cn2)nc1C.
What is the InChIKey of N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is GQYAHNAPPBQVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-11-12(7-16-5-6-20-2)9-19(18-11)10-14-4-3-13(15)8-17-14/h3-4,8-9,16H,5-7,10H2,1-2H3.
What are the key properties of N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 339.24 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 104811700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).