3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C20H16BrIN4 — CID 142870999

IUPAC3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCCc3ccccc3)cc(-c3ccccc3I)nc12
InChIInChI=1S/C20H16BrIN4/c21-16-13-24-26-19(23-11-10-14-6-2-1-3-7-14)12-18(25-20(16)26)15-8-4-5-9-17(15)22/h1-9,12-13,23H,10-11H2
InChIKeyYTSICDLWPZOWIG-UHFFFAOYSA-N
MW519.18 g/mol
LogP5.42
Rot. Bonds5

About 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142870999) has the molecular formula C20H16BrIN4 and a molecular weight of 519.18 g/mol. Its IUPAC name is 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID142870999
Molecular FormulaC20H16BrIN4
Molecular Weight519.18 g/mol
Exact Mass517.96
IUPAC Name3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCCc3ccccc3)cc(-c3ccccc3I)nc12
InChIInChI=1S/C20H16BrIN4/c21-16-13-24-26-19(23-11-10-14-6-2-1-3-7-14)12-18(25-20(16)26)15-8-4-5-9-17(15)22/h1-9,12-13,23H,10-11H2
InChIKeyYTSICDLWPZOWIG-UHFFFAOYSA-N
XLogP5.42
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.18
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 142870999) is 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCCc3ccccc3)cc(-c3ccccc3I)nc12.
What is the InChIKey of 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YTSICDLWPZOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrIN4/c21-16-13-24-26-19(23-11-10-14-6-2-1-3-7-14)12-18(25-20(16)26)15-8-4-5-9-17(15)22/h1-9,12-13,23H,10-11H2.
What are the key properties of 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 519.18 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-iodophenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142870999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).