1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine

C13H15BrIN3 — CID 114063057

IUPAC1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2cc(I)cn2)c(Br)c1
InChIInChI=1S/C13H15BrIN3/c1-2-11(16)5-9-3-4-13(12(14)6-9)18-8-10(15)7-17-18/h3-4,6-8,11H,2,5,16H2,1H3
InChIKeyINEJSXFPTDEKIB-UHFFFAOYSA-N
MW420.09 g/mol
LogP3.52
Rot. Bonds4

About 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine

1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine (PubChem CID 114063057) has the molecular formula C13H15BrIN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
PubChem CID114063057
Molecular FormulaC13H15BrIN3
Molecular Weight420.09 g/mol
Exact Mass418.95
IUPAC Name1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2cc(I)cn2)c(Br)c1
InChIInChI=1S/C13H15BrIN3/c1-2-11(16)5-9-3-4-13(12(14)6-9)18-8-10(15)7-17-18/h3-4,6-8,11H,2,5,16H2,1H3
InChIKeyINEJSXFPTDEKIB-UHFFFAOYSA-N
XLogP3.52
TPSA43.84 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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine (CID 114063057) is 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(-n2cc(I)cn2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
The InChIKey is INEJSXFPTDEKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3/c1-2-11(16)5-9-3-4-13(12(14)6-9)18-8-10(15)7-17-18/h3-4,6-8,11H,2,5,16H2,1H3.
What are the key properties of 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine has a molecular weight of 420.09 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114063057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).