1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine

C13H15BrIN3 — CID 114061997

IUPAC1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1-n1cc(I)cn1
InChIInChI=1S/C13H15BrIN3/c1-2-12(16)6-9-5-10(14)3-4-13(9)18-8-11(15)7-17-18/h3-5,7-8,12H,2,6,16H2,1H3
InChIKeyQYMDJTVVEUEHSB-UHFFFAOYSA-N
MW420.09 g/mol
LogP3.52
Rot. Bonds4

About 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine

1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine (PubChem CID 114061997) has the molecular formula C13H15BrIN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
PubChem CID114061997
Molecular FormulaC13H15BrIN3
Molecular Weight420.09 g/mol
Exact Mass418.95
IUPAC Name1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1-n1cc(I)cn1
InChIInChI=1S/C13H15BrIN3/c1-2-12(16)6-9-5-10(14)3-4-13(9)18-8-11(15)7-17-18/h3-5,7-8,12H,2,6,16H2,1H3
InChIKeyQYMDJTVVEUEHSB-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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Related Compounds

1-[3-bromo-4-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
CID 114063057
1-[5-bromo-2-(bromomethyl)phenyl]-4-iodopyrazole
CID 107086197
1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
CID 63815700
1-[2-(2-aminobutyl)-4-chlorophenyl]pyrazole-4-carboxamide
CID 114862569
5-iodo-2-(4-iodopyrazol-1-yl)aniline
CID 66081147
1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine
CID 63815004
1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine
CID 114066107
1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole
CID 114274149
1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine
CID 63943513
1-(4-bromo-2-piperidin-1-ylphenyl)butan-2-amine
CID 63785603
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]propan-2-amine
CID 114061991

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine (CID 114061997) is 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1cc(Br)ccc1-n1cc(I)cn1.
What is the InChIKey of 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
The InChIKey is QYMDJTVVEUEHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3/c1-2-12(16)6-9-5-10(14)3-4-13(9)18-8-11(15)7-17-18/h3-5,7-8,12H,2,6,16H2,1H3.
What are the key properties of 1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine?
1-[5-bromo-2-(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-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114061997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).