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

C12H13FIN3 — CID 79771902

IUPACN-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(-c2ccc(F)cc2I)n1
InChIInChI=1S/C12H13FIN3/c1-2-15-8-10-5-6-17(16-10)12-4-3-9(13)7-11(12)14/h3-7,15H,2,8H2,1H3
InChIKeyCALAZKPNGXZWRM-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.73
Rot. Bonds4

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

N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine (PubChem CID 79771902) has the molecular formula C12H13FIN3 and a molecular weight of 345.16 g/mol. Its IUPAC name is N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine
PubChem CID79771902
Molecular FormulaC12H13FIN3
Molecular Weight345.16 g/mol
Exact Mass345.01
IUPAC NameN-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(-c2ccc(F)cc2I)n1
InChIInChI=1S/C12H13FIN3/c1-2-15-8-10-5-6-17(16-10)12-4-3-9(13)7-11(12)14/h3-7,15H,2,8H2,1H3
InChIKeyCALAZKPNGXZWRM-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]cyclopropanamine
CID 79771903
1-(4-fluoro-2-iodophenyl)pyrazol-3-amine
CID 102942946
N-[[2-(3-cyclopropylpyrazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 62487619
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 43314015
1-(4-fluoro-2-iodophenyl)tetrazole
CID 79766325
N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine
CID 81259536
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]propan-1-amine
CID 62489506
1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 79771802
4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
CID 79771317
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine (CID 79771902) is N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine is CCNCc1ccn(-c2ccc(F)cc2I)n1.
What is the InChIKey of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine?
The InChIKey is CALAZKPNGXZWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FIN3/c1-2-15-8-10-5-6-17(16-10)12-4-3-9(13)7-11(12)14/h3-7,15H,2,8H2,1H3.
What are the key properties of N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine?
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine has a molecular weight of 345.16 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 79771902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).