5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C17H15BrN4OS — CID 87313842

IUPAC5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2c(NC3CC3)cc(-c3cccc(SCBr)c3)nc12
InChIInChI=1S/C17H15BrN4OS/c18-10-24-14-3-1-2-11(6-14)15-7-16(20-13-4-5-13)22-17(21-15)12(9-23)8-19-22/h1-3,6-9,13,20H,4-5,10H2
InChIKeyOBSIWSFQKDEJEH-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.23
Rot. Bonds6

About 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 87313842) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID87313842
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2c(NC3CC3)cc(-c3cccc(SCBr)c3)nc12
InChIInChI=1S/C17H15BrN4OS/c18-10-24-14-3-1-2-11(6-14)15-7-16(20-13-4-5-13)22-17(21-15)12(9-23)8-19-22/h1-3,6-9,13,20H,4-5,10H2
InChIKeyOBSIWSFQKDEJEH-UHFFFAOYSA-N
XLogP4.23
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 87313842) is 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1cnn2c(NC3CC3)cc(-c3cccc(SCBr)c3)nc12.
What is the InChIKey of 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is OBSIWSFQKDEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c18-10-24-14-3-1-2-11(6-14)15-7-16(20-13-4-5-13)22-17(21-15)12(9-23)8-19-22/h1-3,6-9,13,20H,4-5,10H2.
What are the key properties of 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 403.31 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 87313842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).