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

C21H17ClF3N3O3S — CID 91116779

IUPAC7-(4-chlorophenyl)-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(Cl)cc2)c1
InChIInChI=1S/C21H17ClF3N3O3S/c1-12-20(32(29,30)16-5-3-4-15(10-16)31-2)19(13-6-8-14(22)9-7-13)28-18(26-12)11-17(27-28)21(23,24)25/h3-11,19-20H,1-2H3
InChIKeyDZHCQYDQPIFLDA-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.10
Rot. Bonds4

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

7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91116779) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91116779
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name7-(4-chlorophenyl)-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(Cl)cc2)c1
InChIInChI=1S/C21H17ClF3N3O3S/c1-12-20(32(29,30)16-5-3-4-15(10-16)31-2)19(13-6-8-14(22)9-7-13)28-18(26-12)11-17(27-28)21(23,24)25/h3-11,19-20H,1-2H3
InChIKeyDZHCQYDQPIFLDA-UHFFFAOYSA-N
XLogP5.10
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91116779) is 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-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(Cl)cc2)c1.
What is the InChIKey of 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is DZHCQYDQPIFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-12-20(32(29,30)16-5-3-4-15(10-16)31-2)19(13-6-8-14(22)9-7-13)28-18(26-12)11-17(27-28)21(23,24)25/h3-11,19-20H,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 483.90 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91116779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).