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

C20H15ClF3N3O2S — CID 91111217

IUPAC6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-12-19(30(28,29)15-5-3-2-4-6-15)18(13-7-9-14(21)10-8-13)27-17(25-12)11-16(26-27)20(22,23)24/h2-11,18-19H,1H3
InChIKeyUCMMBGMXVWZJJJ-UHFFFAOYSA-N
MW453.87 g/mol
LogP5.09
Rot. Bonds3

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

6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91111217) has the molecular formula C20H15ClF3N3O2S and a molecular weight of 453.87 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91111217
Molecular FormulaC20H15ClF3N3O2S
Molecular Weight453.87 g/mol
Exact Mass453.05
IUPAC Name6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-12-19(30(28,29)15-5-3-2-4-6-15)18(13-7-9-14(21)10-8-13)27-17(25-12)11-16(26-27)20(22,23)24/h2-11,18-19H,1H3
InChIKeyUCMMBGMXVWZJJJ-UHFFFAOYSA-N
XLogP5.09
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-4-fluorobenzenesulfonamide
CID 2813992
3-[5-Amino-3-(4-chlorophenyl)pyrazolyl]thiolane-1,1-dione
CID 43336877
1-[(4-Chlorophenyl)methyl]-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
CID 9864789
1-[(4-Chlorophenyl)methyl]-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 9931633
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-2-enylpyrazole
CID 17816755
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazole
CID 17816940
4-(4-Chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enylpyrazole
CID 17817024
2-[4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355247
1-Benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355258
1-Benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 19355300
4-(4-Chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355400
4-(4-Chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 19355425

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91111217) is 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is UCMMBGMXVWZJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2S/c1-12-19(30(28,29)15-5-3-2-4-6-15)18(13-7-9-14(21)10-8-13)27-17(25-12)11-16(26-27)20(22,23)24/h2-11,18-19H,1H3.
What are the key properties of 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 453.87 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-7-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91111217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).