7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

C21H19Cl2N3O2S — CID 91109744

IUPAC7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H19Cl2N3O2S/c1-12-4-7-16(8-5-12)29(27,28)21-14(3)24-19-10-13(2)25-26(19)20(21)15-6-9-17(22)18(23)11-15/h4-11,20-21H,1-3H3
InChIKeyUWNGQWRKHCZEPP-UHFFFAOYSA-N
MW448.38 g/mol
LogP5.34
Rot. Bonds3

About 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91109744) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91109744
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H19Cl2N3O2S/c1-12-4-7-16(8-5-12)29(27,28)21-14(3)24-19-10-13(2)25-26(19)20(21)15-6-9-17(22)18(23)11-15/h4-11,20-21H,1-3H3
InChIKeyUWNGQWRKHCZEPP-UHFFFAOYSA-N
XLogP5.34
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91109744) is 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is UWNGQWRKHCZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-12-4-7-16(8-5-12)29(27,28)21-14(3)24-19-10-13(2)25-26(19)20(21)15-6-9-17(22)18(23)11-15/h4-11,20-21H,1-3H3.
What are the key properties of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 448.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91109744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).