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

C21H16Cl2F3N3O2S — CID 91355307

IUPAC7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16Cl2F3N3O2S/c1-11-9-18-27-12(2)20(19(29(18)28-11)13-3-8-16(22)17(23)10-13)32(30,31)15-6-4-14(5-7-15)21(24,25)26/h3-10,19-20H,1-2H3
InChIKeyVFALNAUXBUTWNL-UHFFFAOYSA-N
MW502.35 g/mol
LogP6.06
Rot. Bonds3

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

7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91355307) has the molecular formula C21H16Cl2F3N3O2S and a molecular weight of 502.35 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91355307
Molecular FormulaC21H16Cl2F3N3O2S
Molecular Weight502.35 g/mol
Exact Mass501.03
IUPAC Name7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16Cl2F3N3O2S/c1-11-9-18-27-12(2)20(19(29(18)28-11)13-3-8-16(22)17(23)10-13)32(30,31)15-6-4-14(5-7-15)21(24,25)26/h3-10,19-20H,1-2H3
InChIKeyVFALNAUXBUTWNL-UHFFFAOYSA-N
XLogP6.06
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91355307) is 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is VFALNAUXBUTWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O2S/c1-11-9-18-27-12(2)20(19(29(18)28-11)13-3-8-16(22)17(23)10-13)32(30,31)15-6-4-14(5-7-15)21(24,25)26/h3-10,19-20H,1-2H3.
What are the key properties of 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 502.35 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91355307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).