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

C21H17ClF3N3O2S — CID 90814205

IUPAC7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-12-3-9-16(10-4-12)31(29,30)20-13(2)26-18-11-17(21(23,24)25)27-28(18)19(20)14-5-7-15(22)8-6-14/h3-11,19-20H,1-2H3
InChIKeyKSYJWXIPSLIYBL-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.40
Rot. Bonds3

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

7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 90814205) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID90814205
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-12-3-9-16(10-4-12)31(29,30)20-13(2)26-18-11-17(21(23,24)25)27-28(18)19(20)14-5-7-15(22)8-6-14/h3-11,19-20H,1-2H3
InChIKeyKSYJWXIPSLIYBL-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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Related Compounds

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3-[5-Amino-3-(4-chlorophenyl)pyrazolyl]thiolane-1,1-dione
CID 43336877
1-[(4-Chlorophenyl)methyl]-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
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1-[(4-Chlorophenyl)methyl]-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 9931633
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-2-enylpyrazole
CID 17816755
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazole
CID 17816940
4-(4-Chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enylpyrazole
CID 17817024
2-[4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355247
1-Benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355258
1-Benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 19355300
4-(4-Chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 90814205) is 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is KSYJWXIPSLIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-12-3-9-16(10-4-12)31(29,30)20-13(2)26-18-11-17(21(23,24)25)27-28(18)19(20)14-5-7-15(22)8-6-14/h3-11,19-20H,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-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 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90814205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).