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

C14H17ClIN3 — CID 104996562

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1ccccc1I
InChIInChI=1S/C14H17ClIN3/c1-9-14(15)13(19(3)18-9)8-12(17-2)10-6-4-5-7-11(10)16/h4-7,12,17H,8H2,1-3H3
InChIKeyLFEFDCGBWCRFQG-UHFFFAOYSA-N
MW389.67 g/mol
LogP3.49
Rot. Bonds4

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

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine (PubChem CID 104996562) has the molecular formula C14H17ClIN3 and a molecular weight of 389.67 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
PubChem CID104996562
Molecular FormulaC14H17ClIN3
Molecular Weight389.67 g/mol
Exact Mass389.02
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1ccccc1I
InChIInChI=1S/C14H17ClIN3/c1-9-14(15)13(19(3)18-9)8-12(17-2)10-6-4-5-7-11(10)16/h4-7,12,17H,8H2,1-3H3
InChIKeyLFEFDCGBWCRFQG-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 53.49
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-dimethylpyrazol-5-yl)-1-(2-ethoxyphenyl)-N-methylethanamine
CID 115533934
1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 106857916
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-(2-iodophenyl)-N-methylethanamine
CID 105001342
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)ethyl]hydrazine
CID 105317823
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-chloro-2-methoxyphenyl)-N-methylethanamine
CID 104996528
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 104996861
1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997588
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106848854
1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 104998590
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 104996640

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine (CID 104996562) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine is CNC(Cc1c(Cl)c(C)nn1C)c1ccccc1I.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
The InChIKey is LFEFDCGBWCRFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3/c1-9-14(15)13(19(3)18-9)8-12(17-2)10-6-4-5-7-11(10)16/h4-7,12,17H,8H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine has a molecular weight of 389.67 g/mol, XLogP of 3.49, 4 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-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 104996562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).