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

C21H17ClF3N3O3S — CID 135463513

IUPAC7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClF3N3O3S/c1-12-20(32(29,30)16-9-7-15(31-2)8-10-16)19(13-3-5-14(22)6-4-13)28-18(26-12)11-17(27-28)21(23,24)25/h3-11,19,26H,1-2H3
InChIKeyPOAARNGDPHIZEY-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.28
Rot. Bonds4

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

7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 135463513) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID135463513
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClF3N3O3S/c1-12-20(32(29,30)16-9-7-15(31-2)8-10-16)19(13-3-5-14(22)6-4-13)28-18(26-12)11-17(27-28)21(23,24)25/h3-11,19,26H,1-2H3
InChIKeyPOAARNGDPHIZEY-UHFFFAOYSA-N
XLogP5.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (CID 135463513) is 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is COc1ccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is POAARNGDPHIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-12-20(32(29,30)16-9-7-15(31-2)8-10-16)19(13-3-5-14(22)6-4-13)28-18(26-12)11-17(27-28)21(23,24)25/h3-11,19,26H,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 483.90 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-(4-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135463513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).