3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol

C78H79F2N15O14S8 — CID 157117407

IUPAC3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
SMILESCCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1.CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1.CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1.Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccc(F)cc3)c2n1.Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H16FN3O4S.C16H17N3O4S.C16H17N3O2S2.C15H14FN3O2S2.C15H15N3O2S2/c1-10-9-11(2)20-15(18-10)14(16(19-20)24-8-7-21)25(22,23)13-5-3-12(17)4-6-13;1-11-10-12(2)19-15(17-11)14(16(18-19)23-9-8-20)24(21,22)13-6-4-3-5-7-13;1-4-22-16-14(23(20,21)13-8-6-5-7-9-13)15-17-11(2)10-12(3)19(15)18-16;1-9-8-10(2)19-14(17-9)13(15(18-19)22-3)23(20,21)12-6-4-11(16)5-7-12;1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h3-6,9,21H,7-8H2,1-2H3;3-7,10,20H,8-9H2,1-2H3;5-10H,4H2,1-3H3;4-8H,1-3H3;4-9H,1-3H3
InChIKeyAHOKTVGYGBHMCE-UHFFFAOYSA-N
MW1745.11 g/mol
LogP12.47
Rot. Bonds20

About 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol

3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol (PubChem CID 157117407) has the molecular formula C78H79F2N15O14S8 and a molecular weight of 1745.11 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
PubChem CID157117407
Molecular FormulaC78H79F2N15O14S8
Molecular Weight1745.11 g/mol
Exact Mass1743.37
IUPAC Name3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
SMILESCCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1.CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1.CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1.Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccc(F)cc3)c2n1.Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H16FN3O4S.C16H17N3O4S.C16H17N3O2S2.C15H14FN3O2S2.C15H15N3O2S2/c1-10-9-11(2)20-15(18-10)14(16(19-20)24-8-7-21)25(22,23)13-5-3-12(17)4-6-13;1-11-10-12(2)19-15(17-11)14(16(18-19)23-9-8-20)24(21,22)13-6-4-3-5-7-13;1-4-22-16-14(23(20,21)13-8-6-5-7-9-13)15-17-11(2)10-12(3)19(15)18-16;1-9-8-10(2)19-14(17-9)13(15(18-19)22-3)23(20,21)12-6-4-11(16)5-7-12;1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h3-6,9,21H,7-8H2,1-2H3;3-7,10,20H,8-9H2,1-2H3;5-10H,4H2,1-3H3;4-8H,1-3H3;4-9H,1-3H3
InChIKeyAHOKTVGYGBHMCE-UHFFFAOYSA-N
XLogP12.47
TPSA380.57 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.11
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
The IUPAC name of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol (CID 157117407) is 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol.
What is the SMILES notation for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
The canonical SMILES for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol is CCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1.CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1.CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1.Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccc(F)cc3)c2n1.Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
The InChIKey is AHOKTVGYGBHMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S.C16H17N3O4S.C16H17N3O2S2.C15H14FN3O2S2.C15H15N3O2S2/c1-10-9-11(2)20-15(18-10)14(16(19-20)24-8-7-21)25(22,23)13-5-3-12(17)4-6-13;1-11-10-12(2)19-15(17-11)14(16(18-19)23-9-8-20)24(21,22)13-6-4-3-5-7-13;1-4-22-16-14(23(20,21)13-8-6-5-7-9-13)15-17-11(2)10-12(3)19(15)18-16;1-9-8-10(2)19-14(17-9)13(15(18-19)22-3)23(20,21)12-6-4-11(16)5-7-12;1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h3-6,9,21H,7-8H2,1-2H3;3-7,10,20H,8-9H2,1-2H3;5-10H,4H2,1-3H3;4-8H,1-3H3;4-9H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol?
3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol has a molecular weight of 1745.11 g/mol, XLogP of 12.47, 20 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol;3-(benzenesulfonyl)-2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;3-(4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine;2-[3-(4-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol is sourced from PubChem (CID 157117407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).