2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine

C13H16IN3 — CID 115822187

IUPAC2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine
SMILESCCn1cc(CC(N)c2cccc(I)c2)cn1
InChIInChI=1S/C13H16IN3/c1-2-17-9-10(8-16-17)6-13(15)11-4-3-5-12(14)7-11/h3-5,7-9,13H,2,6,15H2,1H3
InChIKeyLOQOGIODHSYIJO-UHFFFAOYSA-N
MW341.20 g/mol
LogP2.75
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine

2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine (PubChem CID 115822187) has the molecular formula C13H16IN3 and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine
PubChem CID115822187
Molecular FormulaC13H16IN3
Molecular Weight341.20 g/mol
Exact Mass341.04
IUPAC Name2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine
SMILESCCn1cc(CC(N)c2cccc(I)c2)cn1
InChIInChI=1S/C13H16IN3/c1-2-17-9-10(8-16-17)6-13(15)11-4-3-5-12(14)7-11/h3-5,7-9,13H,2,6,15H2,1H3
InChIKeyLOQOGIODHSYIJO-UHFFFAOYSA-N
XLogP2.75
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.75
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

1-[3-(difluoromethoxy)phenyl]-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822923
2-(1-ethylpyrazol-4-yl)-1-(4-fluorophenyl)ethanamine
CID 62126251
1-(2,6-dimethyl-4-pyridinyl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 107503308
2-(1-ethylpyrazol-4-yl)-1-pyrimidin-2-ylethanamine
CID 62126098
2-(1-ethylpyrazol-4-yl)-1-(furan-2-yl)ethanamine
CID 62716130
1-(1-benzothiophen-2-yl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822474
1-(3-ethoxyphenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 62127843
1-(3-chlorophenyl)sulfanyl-3-(1-ethylpyrazol-4-yl)propan-2-amine
CID 66147872
2-(1-ethylpyrazol-4-yl)-1-pyrimidin-4-ylethanamine
CID 63989978
1-(5-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822181
2-amino-3-(1-ethylpyrazol-4-yl)propan-1-ol
CID 64571799
[1-[3-(difluoromethoxy)phenyl]-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291323

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine (CID 115822187) is 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine is CCn1cc(CC(N)c2cccc(I)c2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine?
The InChIKey is LOQOGIODHSYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3/c1-2-17-9-10(8-16-17)6-13(15)11-4-3-5-12(14)7-11/h3-5,7-9,13H,2,6,15H2,1H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine?
2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine has a molecular weight of 341.20 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-1-(3-iodophenyl)ethanamine is sourced from PubChem (CID 115822187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).