N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

C14H18FN3O — CID 79492167

IUPACN-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(C)nc1-c1cccc(F)c1
InChIInChI=1S/C14H18FN3O/c1-18-10-12(9-16-6-7-19-2)14(17-18)11-4-3-5-13(15)8-11/h3-5,8,10,16H,6-7,9H2,1-2H3
InChIKeyNELJJVBNNGSZHJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.96
Rot. Bonds6

About N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 79492167) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID79492167
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC NameN-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(C)nc1-c1cccc(F)c1
InChIInChI=1S/C14H18FN3O/c1-18-10-12(9-16-6-7-19-2)14(17-18)11-4-3-5-13(15)8-11/h3-5,8,10,16H,6-7,9H2,1-2H3
InChIKeyNELJJVBNNGSZHJ-UHFFFAOYSA-N
XLogP1.96
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 79492167) is N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(C)nc1-c1cccc(F)c1.
What is the InChIKey of N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is NELJJVBNNGSZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-18-10-12(9-16-6-7-19-2)14(17-18)11-4-3-5-13(15)8-11/h3-5,8,10,16H,6-7,9H2,1-2H3.
What are the key properties of N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 263.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79492167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).