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

C21H17ClF3N3O2S — CID 135463458

IUPAC7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=C(S(=O)(=O)c2ccc(C)cc2)C(c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2N1
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/h3-11,19,26H,1-2H3
InChIKeyFISLYQQGFAJZGX-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.58
Rot. Bonds3

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

7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 135463458) 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)-4,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID135463458
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=C(S(=O)(=O)c2ccc(C)cc2)C(c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2N1
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/h3-11,19,26H,1-2H3
InChIKeyFISLYQQGFAJZGX-UHFFFAOYSA-N
XLogP5.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3,4-dichlorophenyl)-6-(4-fluorophenyl)sulfonyl-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135463504
4-[[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]sulfonyl]morpholine
CID 135463476
N-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-N-ethyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135463481
7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 143421204
[7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-2-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 143421205
acetylene;[7-(2,3-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;methoxymethane
CID 142067358
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
N-(2-bicyclo[2.2.1]heptanyl)-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843918
7-(2,4-dimethylphenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838142
7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91577114
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyl-2H-pyrrol-5-one
CID 95052476
7-(3,4-dichlorophenyl)-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843733

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (CID 135463458) is 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=C(S(=O)(=O)c2ccc(C)cc2)C(c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2N1.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is FISLYQQGFAJZGX-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/h3-11,19,26H,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 467.90 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 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)-4,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135463458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).