3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

C13H15BrIN3 — CID 113242506

IUPAC3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2ccc(I)c(Br)c2)n1
InChIInChI=1S/C13H15BrIN3/c1-9(2)18-6-5-11(17-18)8-16-10-3-4-13(15)12(14)7-10/h3-7,9,16H,8H2,1-2H3
InChIKeyJIIZEQSUEOCGSA-UHFFFAOYSA-N
MW420.09 g/mol
LogP4.44
Rot. Bonds4

About 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (PubChem CID 113242506) has the molecular formula C13H15BrIN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
PubChem CID113242506
Molecular FormulaC13H15BrIN3
Molecular Weight420.09 g/mol
Exact Mass418.95
IUPAC Name3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2ccc(I)c(Br)c2)n1
InChIInChI=1S/C13H15BrIN3/c1-9(2)18-6-5-11(17-18)8-16-10-3-4-13(15)12(14)7-10/h3-7,9,16H,8H2,1-2H3
InChIKeyJIIZEQSUEOCGSA-UHFFFAOYSA-N
XLogP4.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 54.44
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

4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103823368
4-propan-2-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773415
4-fluoro-3-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 114839543
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
4-bromo-3-fluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 65437901
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65025092
2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103741861
(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
CID 130499916
3-bromo-4-iodo-N-propylaniline
CID 130499837
[1-(5-bromo-2-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 114033181
2-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64770909
2,6-dichloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65469409

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (CID 113242506) is 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is CC(C)n1ccc(CNc2ccc(I)c(Br)c2)n1.
What is the InChIKey of 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is JIIZEQSUEOCGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3/c1-9(2)18-6-5-11(17-18)8-16-10-3-4-13(15)12(14)7-10/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 420.09 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 113242506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).