6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

C21H16ClF4N3O2S — CID 91053343

IUPAC6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(C)c(F)c2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF4N3O2S/c1-11-3-4-13(9-16(11)23)19-20(32(30,31)15-7-5-14(22)6-8-15)12(2)27-18-10-17(21(24,25)26)28-29(18)19/h3-10,19-20H,1-2H3
InChIKeyXBAQLXGXZHTAHZ-UHFFFAOYSA-N
MW485.89 g/mol
LogP5.54
Rot. Bonds3

About 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91053343) has the molecular formula C21H16ClF4N3O2S and a molecular weight of 485.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91053343
Molecular FormulaC21H16ClF4N3O2S
Molecular Weight485.89 g/mol
Exact Mass485.06
IUPAC Name6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(C)c(F)c2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF4N3O2S/c1-11-3-4-13(9-16(11)23)19-20(32(30,31)15-7-5-14(22)6-8-15)12(2)27-18-10-17(21(24,25)26)28-29(18)19/h3-10,19-20H,1-2H3
InChIKeyXBAQLXGXZHTAHZ-UHFFFAOYSA-N
XLogP5.54
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Chlorophenyl)-6-(4-chlorophenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90698365
6-(Benzenesulfonyl)-7-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90727951
7-(4-Chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90814205
6-(4-Chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90912596
6-Benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90921664
7-(4-Chlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90927213
6-(4-Chlorophenyl)sulfonyl-5-methyl-7-(2-methylpropyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91070815
6-(Benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91111217
6-(Benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91115044
6-Cyclohexylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91122556
7-(3,4-Dichlorophenyl)-6-(4-fluorophenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91140720
6-(4-Chlorophenyl)sulfonyl-7-cyclohexyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91141814

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91053343) is 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(C)c(F)c2)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is XBAQLXGXZHTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2S/c1-11-3-4-13(9-16(11)23)19-20(32(30,31)15-7-5-14(22)6-8-15)12(2)27-18-10-17(21(24,25)26)28-29(18)19/h3-10,19-20H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(4-chlorophenyl)sulfonyl-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 485.89 g/mol, XLogP of 5.54, 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-7-(3-fluoro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91053343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).