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

C21H16Cl2F3N3O3S — CID 135463463

IUPAC7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C21H16Cl2F3N3O3S/c1-11-20(33(30,31)14-5-3-4-13(9-14)32-2)19(12-6-7-15(22)16(23)8-12)29-18(27-11)10-17(28-29)21(24,25)26/h3-10,19,27H,1-2H3
InChIKeyRFEKJRSZHMWUNQ-UHFFFAOYSA-N
MW518.34 g/mol
LogP5.94
Rot. Bonds4

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

7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 135463463) has the molecular formula C21H16Cl2F3N3O3S and a molecular weight of 518.34 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID135463463
Molecular FormulaC21H16Cl2F3N3O3S
Molecular Weight518.34 g/mol
Exact Mass517.02
IUPAC Name7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C21H16Cl2F3N3O3S/c1-11-20(33(30,31)14-5-3-4-13(9-14)32-2)19(12-6-7-15(22)16(23)8-12)29-18(27-11)10-17(28-29)21(24,25)26/h3-10,19,27H,1-2H3
InChIKeyRFEKJRSZHMWUNQ-UHFFFAOYSA-N
XLogP5.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (CID 135463463) is 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is COc1cccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is RFEKJRSZHMWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O3S/c1-11-20(33(30,31)14-5-3-4-13(9-14)32-2)19(12-6-7-15(22)16(23)8-12)29-18(27-11)10-17(28-29)21(24,25)26/h3-10,19,27H,1-2H3.
What are the key properties of 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 518.34 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135463463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).