6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

C21H17ClF3N3O2S — CID 90912596

IUPAC6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(C)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-12-3-5-14(6-4-12)19-20(31(29,30)16-9-7-15(22)8-10-16)13(2)26-18-11-17(21(23,24)25)27-28(18)19/h3-11,19-20H,1-2H3
InChIKeyPNIXIXWHYKLGGG-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.40
Rot. Bonds3

About 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 90912596) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID90912596
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(C)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-12-3-5-14(6-4-12)19-20(31(29,30)16-9-7-15(22)8-10-16)13(2)26-18-11-17(21(23,24)25)27-28(18)19/h3-11,19-20H,1-2H3
InChIKeyPNIXIXWHYKLGGG-UHFFFAOYSA-N
XLogP5.40
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 90912596) is 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(C)cc2)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is PNIXIXWHYKLGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-12-3-5-14(6-4-12)19-20(31(29,30)16-9-7-15(22)8-10-16)13(2)26-18-11-17(21(23,24)25)27-28(18)19/h3-11,19-20H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 467.90 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90912596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).