N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine

C13H16IN3O — CID 79485192

IUPACN-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1-c1ccccc1I
InChIInChI=1S/C13H16IN3O/c1-18-7-6-15-8-10-9-16-17-13(10)11-4-2-3-5-12(11)14/h2-5,9,15H,6-8H2,1H3,(H,16,17)
InChIKeyDVPRKEKWVSBWSK-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.42
Rot. Bonds6

About N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 79485192) has the molecular formula C13H16IN3O and a molecular weight of 357.20 g/mol. Its IUPAC name is N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID79485192
Molecular FormulaC13H16IN3O
Molecular Weight357.20 g/mol
Exact Mass357.03
IUPAC NameN-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1-c1ccccc1I
InChIInChI=1S/C13H16IN3O/c1-18-7-6-15-8-10-9-16-17-13(10)11-4-2-3-5-12(11)14/h2-5,9,15H,6-8H2,1H3,(H,16,17)
InChIKeyDVPRKEKWVSBWSK-UHFFFAOYSA-N
XLogP2.42
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 79485192) is N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn[nH]c1-c1ccccc1I.
What is the InChIKey of N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is DVPRKEKWVSBWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O/c1-18-7-6-15-8-10-9-16-17-13(10)11-4-2-3-5-12(11)14/h2-5,9,15H,6-8H2,1H3,(H,16,17).
What are the key properties of N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 357.20 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79485192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).