6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C22H21N3O2S — CID 10668193

IUPAC6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn3c(C)c(C)cnc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-14-5-7-17(8-6-14)20-21(18-9-11-19(12-10-18)28(4,26)27)24-25-16(3)15(2)13-23-22(20)25/h5-13H,1-4H3
InChIKeyQQBVIMJWPVKZFA-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.39
Rot. Bonds3

About 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 10668193) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID10668193
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn3c(C)c(C)cnc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-14-5-7-17(8-6-14)20-21(18-9-11-19(12-10-18)28(4,26)27)24-25-16(3)15(2)13-23-22(20)25/h5-13H,1-4H3
InChIKeyQQBVIMJWPVKZFA-UHFFFAOYSA-N
XLogP4.39
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 10668193) is 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn3c(C)c(C)cnc23)cc1.
What is the InChIKey of 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is QQBVIMJWPVKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14-5-7-17(8-6-14)20-21(18-9-11-19(12-10-18)28(4,26)27)24-25-16(3)15(2)13-23-22(20)25/h5-13H,1-4H3.
What are the key properties of 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 391.50 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 10668193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).