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

C22H19F4N3O3S — CID 91352309

IUPAC7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(S(=O)(=O)C2C(C)=Nc3cc(C(F)(F)F)nn3C2c2ccc(C)c(F)c2)c1
InChIInChI=1S/C22H19F4N3O3S/c1-12-7-8-14(9-17(12)23)20-21(33(30,31)16-6-4-5-15(10-16)32-3)13(2)27-19-11-18(22(24,25)26)28-29(19)20/h4-11,20-21H,1-3H3
InChIKeySXPPHJPTQVSYOD-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.90
Rot. Bonds4

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

7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91352309) has the molecular formula C22H19F4N3O3S and a molecular weight of 481.47 g/mol. Its IUPAC name is 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91352309
Molecular FormulaC22H19F4N3O3S
Molecular Weight481.47 g/mol
Exact Mass481.11
IUPAC Name7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(S(=O)(=O)C2C(C)=Nc3cc(C(F)(F)F)nn3C2c2ccc(C)c(F)c2)c1
InChIInChI=1S/C22H19F4N3O3S/c1-12-7-8-14(9-17(12)23)20-21(33(30,31)16-6-4-5-15(10-16)32-3)13(2)27-19-11-18(22(24,25)26)28-29(19)20/h4-11,20-21H,1-3H3
InChIKeySXPPHJPTQVSYOD-UHFFFAOYSA-N
XLogP4.90
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91352309) is 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is COc1cccc(S(=O)(=O)C2C(C)=Nc3cc(C(F)(F)F)nn3C2c2ccc(C)c(F)c2)c1.
What is the InChIKey of 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is SXPPHJPTQVSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3S/c1-12-7-8-14(9-17(12)23)20-21(33(30,31)16-6-4-5-15(10-16)32-3)13(2)27-19-11-18(22(24,25)26)28-29(19)20/h4-11,20-21H,1-3H3.
What are the key properties of 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 481.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methylphenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91352309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).