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

C20H13Cl3F3N3O2S — CID 91306349

IUPAC6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl3F3N3O2S/c1-10-19(32(30,31)13-5-3-12(21)4-6-13)18(11-2-7-14(22)15(23)8-11)29-17(27-10)9-16(28-29)20(24,25)26/h2-9,18-19H,1H3
InChIKeyNCUURAPKYCWFNN-UHFFFAOYSA-N
MW522.76 g/mol
LogP6.40
Rot. Bonds3

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

6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91306349) has the molecular formula C20H13Cl3F3N3O2S and a molecular weight of 522.76 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91306349
Molecular FormulaC20H13Cl3F3N3O2S
Molecular Weight522.76 g/mol
Exact Mass520.97
IUPAC Name6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl3F3N3O2S/c1-10-19(32(30,31)13-5-3-12(21)4-6-13)18(11-2-7-14(22)15(23)8-11)29-17(27-10)9-16(28-29)20(24,25)26/h2-9,18-19H,1H3
InChIKeyNCUURAPKYCWFNN-UHFFFAOYSA-N
XLogP6.40
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91306349) is 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is NCUURAPKYCWFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3F3N3O2S/c1-10-19(32(30,31)13-5-3-12(21)4-6-13)18(11-2-7-14(22)15(23)8-11)29-17(27-10)9-16(28-29)20(24,25)26/h2-9,18-19H,1H3.
What are the key properties of 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 522.76 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91306349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).