6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

C20H14ClF4N3O2S — CID 91115044

IUPAC6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14ClF4N3O2S/c1-11-19(31(29,30)13-5-3-2-4-6-13)18(12-7-8-14(21)15(22)9-12)28-17(26-11)10-16(27-28)20(23,24)25/h2-10,18-19H,1H3
InChIKeyLHHVWZFSHVXQFU-UHFFFAOYSA-N
MW471.86 g/mol
LogP5.23
Rot. Bonds3

About 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91115044) has the molecular formula C20H14ClF4N3O2S and a molecular weight of 471.86 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91115044
Molecular FormulaC20H14ClF4N3O2S
Molecular Weight471.86 g/mol
Exact Mass471.04
IUPAC Name6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14ClF4N3O2S/c1-11-19(31(29,30)13-5-3-2-4-6-13)18(12-7-8-14(21)15(22)9-12)28-17(26-11)10-16(27-28)20(23,24)25/h2-10,18-19H,1H3
InChIKeyLHHVWZFSHVXQFU-UHFFFAOYSA-N
XLogP5.23
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 55.23
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-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)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enylpyrazole
CID 17817024
1-Benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 19355300
4-(4-Chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 19355425
4-(4-Chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)pyrazole
CID 19355466
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355626
1-Benzyl-4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazole
CID 19355635
4-(4-Chlorophenyl)-5-(difluoromethyl)-1-ethyl-3-(4-methylsulfonylphenyl)pyrazole
CID 19355955
2-[4-(4-Chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
CID 19356007

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91115044) is 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(F)c2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is LHHVWZFSHVXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2S/c1-11-19(31(29,30)13-5-3-2-4-6-13)18(12-7-8-14(21)15(22)9-12)28-17(26-11)10-16(27-28)20(23,24)25/h2-10,18-19H,1H3.
What are the key properties of 6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(benzenesulfonyl)-7-(4-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 471.86 g/mol, XLogP of 5.23, 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-chloro-3-fluorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91115044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).