1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine

C13H15BrIN3 — CID 114079029

IUPAC1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine
SMILESCCC(c1cccc(Br)c1)n1nc(C)c(I)c1N
InChIInChI=1S/C13H15BrIN3/c1-3-11(9-5-4-6-10(14)7-9)18-13(16)12(15)8(2)17-18/h4-7,11H,3,16H2,1-2H3
InChIKeyDORLJHWVZYMHBM-UHFFFAOYSA-N
MW420.09 g/mol
LogP4.14
Rot. Bonds3

About 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine

1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine (PubChem CID 114079029) has the molecular formula C13H15BrIN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine
PubChem CID114079029
Molecular FormulaC13H15BrIN3
Molecular Weight420.09 g/mol
Exact Mass418.95
IUPAC Name1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine
SMILESCCC(c1cccc(Br)c1)n1nc(C)c(I)c1N
InChIInChI=1S/C13H15BrIN3/c1-3-11(9-5-4-6-10(14)7-9)18-13(16)12(15)8(2)17-18/h4-7,11H,3,16H2,1-2H3
InChIKeyDORLJHWVZYMHBM-UHFFFAOYSA-N
XLogP4.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 54.14
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-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine?
The IUPAC name of 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine (CID 114079029) is 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine.
What is the SMILES notation for 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine?
The canonical SMILES for 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine is CCC(c1cccc(Br)c1)n1nc(C)c(I)c1N.
What is the InChIKey of 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine?
The InChIKey is DORLJHWVZYMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3/c1-3-11(9-5-4-6-10(14)7-9)18-13(16)12(15)8(2)17-18/h4-7,11H,3,16H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine?
1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine has a molecular weight of 420.09 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)propyl]-4-iodo-3-methylpyrazol-5-amine is sourced from PubChem (CID 114079029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).