N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

C13H15FIN3O — CID 79771719

IUPACN-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2ccc(F)cc2I)n1
InChIInChI=1S/C13H15FIN3O/c1-19-7-5-16-9-11-4-6-18(17-11)13-3-2-10(14)8-12(13)15/h2-4,6,8,16H,5,7,9H2,1H3
InChIKeyXSLBPRHBXKBVFD-UHFFFAOYSA-N
MW375.19 g/mol
LogP2.35
Rot. Bonds6

About N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 79771719) has the molecular formula C13H15FIN3O and a molecular weight of 375.19 g/mol. Its IUPAC name is N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID79771719
Molecular FormulaC13H15FIN3O
Molecular Weight375.19 g/mol
Exact Mass375.02
IUPAC NameN-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(-c2ccc(F)cc2I)n1
InChIInChI=1S/C13H15FIN3O/c1-19-7-5-16-9-11-4-6-18(17-11)13-3-2-10(14)8-12(13)15/h2-4,6,8,16H,5,7,9H2,1H3
InChIKeyXSLBPRHBXKBVFD-UHFFFAOYSA-N
XLogP2.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine
CID 79771902
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]cyclopropanamine
CID 79771903
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107370965
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 63070560
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107623497
1-(4-fluoro-2-iodophenyl)pyrazol-3-amine
CID 102942946
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
4-fluoro-2-iodo-N-(2-methoxyethyl)aniline
CID 79769085

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 79771719) is N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(-c2ccc(F)cc2I)n1.
What is the InChIKey of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is XSLBPRHBXKBVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FIN3O/c1-19-7-5-16-9-11-4-6-18(17-11)13-3-2-10(14)8-12(13)15/h2-4,6,8,16H,5,7,9H2,1H3.
What are the key properties of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 375.19 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79771719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).