6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine

C24H16BrN3O2S — CID 1214629

IUPAC6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc2c(Br)c(-c3ccccc3)nn2c1-c1ccccc1
InChIInChI=1S/C24H16BrN3O2S/c25-21-22(17-10-4-1-5-11-17)27-28-23(18-12-6-2-7-13-18)20(16-26-24(21)28)31(29,30)19-14-8-3-9-15-19/h1-16H
InChIKeyVMIRZJYJPSMZDJ-UHFFFAOYSA-N
MW490.38 g/mol
LogP5.66
Rot. Bonds4

About 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine

6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine (PubChem CID 1214629) has the molecular formula C24H16BrN3O2S and a molecular weight of 490.38 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine
PubChem CID1214629
Molecular FormulaC24H16BrN3O2S
Molecular Weight490.38 g/mol
Exact Mass489.01
IUPAC Name6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc2c(Br)c(-c3ccccc3)nn2c1-c1ccccc1
InChIInChI=1S/C24H16BrN3O2S/c25-21-22(17-10-4-1-5-11-17)27-28-23(18-12-6-2-7-13-18)20(16-26-24(21)28)31(29,30)19-14-8-3-9-15-19/h1-16H
InChIKeyVMIRZJYJPSMZDJ-UHFFFAOYSA-N
XLogP5.66
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.38
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine (CID 1214629) is 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine is O=S(=O)(c1ccccc1)c1cnc2c(Br)c(-c3ccccc3)nn2c1-c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is VMIRZJYJPSMZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O2S/c25-21-22(17-10-4-1-5-11-17)27-28-23(18-12-6-2-7-13-18)20(16-26-24(21)28)31(29,30)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine?
6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 490.38 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1214629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).