2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine

C16H21ClIN3 — CID 104998497

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine
SMILESCCNC(Cc1c(Cl)c(CC)nn1C)c1ccccc1I
InChIInChI=1S/C16H21ClIN3/c1-4-13-16(17)15(21(3)20-13)10-14(19-5-2)11-8-6-7-9-12(11)18/h6-9,14,19H,4-5,10H2,1-3H3
InChIKeyAXBAOLLYPYGXJU-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.13
Rot. Bonds6

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine (PubChem CID 104998497) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine
PubChem CID104998497
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine
SMILESCCNC(Cc1c(Cl)c(CC)nn1C)c1ccccc1I
InChIInChI=1S/C16H21ClIN3/c1-4-13-16(17)15(21(3)20-13)10-14(19-5-2)11-8-6-7-9-12(11)18/h6-9,14,19H,4-5,10H2,1-3H3
InChIKeyAXBAOLLYPYGXJU-UHFFFAOYSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.13
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

2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 105001342
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 104998492
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-pyridinyl)-N-ethylethanamine
CID 103444619
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 104998590
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(5-ethylfuran-2-yl)ethanamine
CID 104998451
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-pyridazin-4-ylethanamine
CID 105159794
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 105159863
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 107102608
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2-chloro-3-fluorophenyl)ethyl]hydrazine
CID 105316835
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylfuran-3-yl)ethanamine
CID 104789867
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(4-methoxythiophen-2-yl)ethanamine
CID 104998575

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine (CID 104998497) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine is CCNC(Cc1c(Cl)c(CC)nn1C)c1ccccc1I.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine?
The InChIKey is AXBAOLLYPYGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-4-13-16(17)15(21(3)20-13)10-14(19-5-2)11-8-6-7-9-12(11)18/h6-9,14,19H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine has a molecular weight of 417.72 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine is sourced from PubChem (CID 104998497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).