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

C14H16BrClIN3 — CID 103215560

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2ccc(I)c(Cl)c2)c1Br
InChIInChI=1S/C14H16BrClIN3/c1-3-12-14(15)13(20(2)19-12)7-11(18)8-4-5-10(17)9(16)6-8/h4-6,11H,3,7,18H2,1-2H3
InChIKeyUVKALPHUTRUWJV-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.25
Rot. Bonds4

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

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine (PubChem CID 103215560) has the molecular formula C14H16BrClIN3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine
PubChem CID103215560
Molecular FormulaC14H16BrClIN3
Molecular Weight468.56 g/mol
Exact Mass466.93
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2ccc(I)c(Cl)c2)c1Br
InChIInChI=1S/C14H16BrClIN3/c1-3-12-14(15)13(20(2)19-12)7-11(18)8-4-5-10(17)9(16)6-8/h4-6,11H,3,7,18H2,1-2H3
InChIKeyUVKALPHUTRUWJV-UHFFFAOYSA-N
XLogP4.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.25
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-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 104994609
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanamine
CID 104994662
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dichloro-2-pyridinyl)ethanamine
CID 79780629
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 107968447
1-(3-bromo-4-methoxyphenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104998494
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dimethylphenyl)ethanamine
CID 104994444
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 104994625
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromofuran-3-yl)ethanamine
CID 106857889
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
CID 107968448
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)ethanamine
CID 104994614
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455178
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-5-methoxyphenyl)ethanamine
CID 105157550

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine (CID 103215560) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine is CCc1nn(C)c(CC(N)c2ccc(I)c(Cl)c2)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine?
The InChIKey is UVKALPHUTRUWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClIN3/c1-3-12-14(15)13(20(2)19-12)7-11(18)8-4-5-10(17)9(16)6-8/h4-6,11H,3,7,18H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine has a molecular weight of 468.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine is sourced from PubChem (CID 103215560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).