3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine

C24H16BrN3 — CID 3572374

IUPAC3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESBrc1cccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1
InChIInChI=1S/C24H16BrN3/c25-20-13-7-12-19(14-20)21-16-26-28-23(18-10-5-2-6-11-18)15-22(27-24(21)28)17-8-3-1-4-9-17/h1-16H
InChIKeyPUONRUDNJAWKNL-UHFFFAOYSA-N
MW426.32 g/mol
LogP6.49
Rot. Bonds3

About 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine

3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine (PubChem CID 3572374) has the molecular formula C24H16BrN3 and a molecular weight of 426.32 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine
PubChem CID3572374
Molecular FormulaC24H16BrN3
Molecular Weight426.32 g/mol
Exact Mass425.05
IUPAC Name3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESBrc1cccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1
InChIInChI=1S/C24H16BrN3/c25-20-13-7-12-19(14-20)21-16-26-28-23(18-10-5-2-6-11-18)15-22(27-24(21)28)17-8-3-1-4-9-17/h1-16H
InChIKeyPUONRUDNJAWKNL-UHFFFAOYSA-N
XLogP6.49
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine (CID 3572374) is 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine is Brc1cccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1.
What is the InChIKey of 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PUONRUDNJAWKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3/c25-20-13-7-12-19(14-20)21-16-26-28-23(18-10-5-2-6-11-18)15-22(27-24(21)28)17-8-3-1-4-9-17/h1-16H.
What are the key properties of 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 426.32 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3572374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).