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

C21H16Cl2F3N3O2S — CID 90921664

IUPAC6-benzylsulfonyl-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)Cc1ccccc1
InChIInChI=1S/C21H16Cl2F3N3O2S/c1-12-20(32(30,31)11-13-5-3-2-4-6-13)19(14-7-8-15(22)16(23)9-14)29-18(27-12)10-17(28-29)21(24,25)26/h2-10,19-20H,11H2,1H3
InChIKeyGLEOWCSBHSIAHU-UHFFFAOYSA-N
MW502.35 g/mol
LogP5.89
Rot. Bonds4

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

6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 90921664) has the molecular formula C21H16Cl2F3N3O2S and a molecular weight of 502.35 g/mol. Its IUPAC name is 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID90921664
Molecular FormulaC21H16Cl2F3N3O2S
Molecular Weight502.35 g/mol
Exact Mass501.03
IUPAC Name6-benzylsulfonyl-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)Cc1ccccc1
InChIInChI=1S/C21H16Cl2F3N3O2S/c1-12-20(32(30,31)11-13-5-3-2-4-6-13)19(14-7-8-15(22)16(23)9-14)29-18(27-12)10-17(28-29)21(24,25)26/h2-10,19-20H,11H2,1H3
InChIKeyGLEOWCSBHSIAHU-UHFFFAOYSA-N
XLogP5.89
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-Amino-3-(4-chlorophenyl)pyrazolyl]thiolane-1,1-dione
CID 43336877
7-(4-Chlorophenyl)-6-(4-chlorophenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90698365
N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90718997
6-(Benzenesulfonyl)-7-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90727951
7-(3,4-Dichlorophenyl)-5-methyl-6-piperidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90810036
7-(4-Chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90814205
4-[[7-(3,4-Dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]sulfonyl]morpholine
CID 90894627
6-(4-Chlorophenyl)sulfonyl-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90912596
7-(3,4-dichlorophenyl)-N,5-dimethyl-N-propylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90925336
7-(4-Chlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90927213
N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90966285
N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide
CID 90977321

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 90921664) is 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-benzylsulfonyl-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)Cc1ccccc1.
What is the InChIKey of 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is GLEOWCSBHSIAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O2S/c1-12-20(32(30,31)11-13-5-3-2-4-6-13)19(14-7-8-15(22)16(23)9-14)29-18(27-12)10-17(28-29)21(24,25)26/h2-10,19-20H,11H2,1H3.
What are the key properties of 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 502.35 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90921664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).