6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine

C25H19N3O2S — CID 44585904

IUPAC6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C25H19N3O2S/c1-18-12-14-20(15-13-18)25-23(31(29,30)21-10-6-3-7-11-21)17-26-24-16-22(27-28(24)25)19-8-4-2-5-9-19/h2-17H,1H3
InChIKeyZLIDNXPPITZPLW-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.20
Rot. Bonds4

About 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine

6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 44585904) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID44585904
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C25H19N3O2S/c1-18-12-14-20(15-13-18)25-23(31(29,30)21-10-6-3-7-11-21)17-26-24-16-22(27-28(24)25)19-8-4-2-5-9-19/h2-17H,1H3
InChIKeyZLIDNXPPITZPLW-UHFFFAOYSA-N
XLogP5.20
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine (CID 44585904) is 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine is Cc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ZLIDNXPPITZPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c1-18-12-14-20(15-13-18)25-23(31(29,30)21-10-6-3-7-11-21)17-26-24-16-22(27-28(24)25)19-8-4-2-5-9-19/h2-17H,1H3.
What are the key properties of 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine?
6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 425.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 44585904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).