2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine

C16H21ClIN3 — CID 105001342

IUPAC2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
SMILESCCc1nn(CC)c(CC(NC)c2ccccc2I)c1Cl
InChIInChI=1S/C16H21ClIN3/c1-4-13-16(17)15(21(5-2)20-13)10-14(19-3)11-8-6-7-9-12(11)18/h6-9,14,19H,4-5,10H2,1-3H3
InChIKeyJCZRTYWUIIEINO-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine

2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine (PubChem CID 105001342) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
PubChem CID105001342
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
SMILESCCc1nn(CC)c(CC(NC)c2ccccc2I)c1Cl
InChIInChI=1S/C16H21ClIN3/c1-4-13-16(17)15(21(5-2)20-13)10-14(19-3)11-8-6-7-9-12(11)18/h6-9,14,19H,4-5,10H2,1-3H3
InChIKeyJCZRTYWUIIEINO-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine
CID 104998497
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 105001358
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-1-pyrimidin-5-ylethanamine
CID 102923580
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 104998590
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-chlorofuran-3-yl)-N-methylethanamine
CID 106692448
2-(2-chlorophenyl)-1-(2-iodophenyl)-N-methylethanamine
CID 61079847
2-(2-bromophenyl)-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-1-ol
CID 79437383
(1R)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81375350
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 107102608
[1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethyl]hydrazine
CID 106860035
1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107985122

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine (CID 105001342) is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine is CCc1nn(CC)c(CC(NC)c2ccccc2I)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
The InChIKey is JCZRTYWUIIEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-4-13-16(17)15(21(5-2)20-13)10-14(19-3)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-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine has a molecular weight of 417.72 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 105001342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).