6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

C202H172Cl6F6N18O25 — CID 158722261

IUPAC6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCOc1cc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc(OC)c1OC.COc1ccc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc1OC.Cc1cc(Oc2ccc(C(C)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(C(Cc3ccccc3)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(/C=C/c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(/C=C/c5ccc6c(c5)OCO6)nc43)cc2)cc(C)c1Cl
InChIInChI=1S/C38H32ClN3O3.C34H32ClN3O6.C33H24ClF6N3O3.C33H30ClN3O5.C32H26ClN3O5.C32H28ClN3O3/c1-24-20-32(21-25(2)36(24)39)45-31-18-15-29(16-19-31)34(22-28-12-8-5-9-13-28)42-37-35(26(3)41-42)33(38(43)44)23-30(40-37)17-14-27-10-6-4-7-11-27;1-19-13-26(14-20(2)31(19)35)44-25-11-8-22(9-12-25)18-38-33-30(21(3)37-38)27(34(39)40)17-24(36-33)10-7-23-15-28(41-4)32(43-6)29(16-23)42-5;1-17-10-26(11-18(2)29(17)34)46-25-8-5-20(6-9-25)16-43-30-28(19(3)42-43)27(31(44)45)15-24(41-30)7-4-21-12-22(32(35,36)37)14-23(13-21)33(38,39)40;1-19-14-26(15-20(2)31(19)34)42-25-11-7-23(8-12-25)18-37-32-30(21(3)36-37)27(33(38)39)17-24(35-32)10-6-22-9-13-28(40-4)29(16-22)41-5;1-18-12-25(13-19(2)30(18)33)41-24-9-5-22(6-10-24)16-36-31-29(20(3)35-36)26(32(37)38)15-23(34-31)8-4-21-7-11-27-28(14-21)40-17-39-27;1-19-16-27(17-20(2)30(19)33)39-26-14-11-24(12-15-26)22(4)36-31-29(21(3)35-36)28(32(37)38)18-25(34-31)13-10-23-8-6-5-7-9-23/h4-21,23,34H,22H2,1-3H3,(H,43,44);7-17H,18H2,1-6H3,(H,39,40);4-15H,16H2,1-3H3,(H,44,45);6-17H,18H2,1-5H3,(H,38,39);4-15H,16-17H2,1-3H3,(H,37,38);5-18,22H,1-4H3,(H,37,38)/b17-14+;10-7+;7-4+;10-6+;8-4+;13-10+
InChIKeyIKBGEWVEQLCEQP-KMCJDXIMSA-N
MW3578.40 g/mol
LogP50.47
Rot. Bonds49

About 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 158722261) has the molecular formula C202H172Cl6F6N18O25 and a molecular weight of 3578.40 g/mol. Its IUPAC name is 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID158722261
Molecular FormulaC202H172Cl6F6N18O25
Molecular Weight3578.40 g/mol
Exact Mass3573.08
IUPAC Name6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCOc1cc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc(OC)c1OC.COc1ccc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc1OC.Cc1cc(Oc2ccc(C(C)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(C(Cc3ccccc3)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(/C=C/c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(/C=C/c5ccc6c(c5)OCO6)nc43)cc2)cc(C)c1Cl
InChIInChI=1S/C38H32ClN3O3.C34H32ClN3O6.C33H24ClF6N3O3.C33H30ClN3O5.C32H26ClN3O5.C32H28ClN3O3/c1-24-20-32(21-25(2)36(24)39)45-31-18-15-29(16-19-31)34(22-28-12-8-5-9-13-28)42-37-35(26(3)41-42)33(38(43)44)23-30(40-37)17-14-27-10-6-4-7-11-27;1-19-13-26(14-20(2)31(19)35)44-25-11-8-22(9-12-25)18-38-33-30(21(3)37-38)27(34(39)40)17-24(36-33)10-7-23-15-28(41-4)32(43-6)29(16-23)42-5;1-17-10-26(11-18(2)29(17)34)46-25-8-5-20(6-9-25)16-43-30-28(19(3)42-43)27(31(44)45)15-24(41-30)7-4-21-12-22(32(35,36)37)14-23(13-21)33(38,39)40;1-19-14-26(15-20(2)31(19)34)42-25-11-7-23(8-12-25)18-37-32-30(21(3)36-37)27(33(38)39)17-24(35-32)10-6-22-9-13-28(40-4)29(16-22)41-5;1-18-12-25(13-19(2)30(18)33)41-24-9-5-22(6-10-24)16-36-31-29(20(3)35-36)26(32(37)38)15-23(34-31)8-4-21-7-11-27-28(14-21)40-17-39-27;1-19-16-27(17-20(2)30(19)33)39-26-14-11-24(12-15-26)22(4)36-31-29(21(3)35-36)28(32(37)38)18-25(34-31)13-10-23-8-6-5-7-9-23/h4-21,23,34H,22H2,1-3H3,(H,43,44);7-17H,18H2,1-6H3,(H,39,40);4-15H,16H2,1-3H3,(H,44,45);6-17H,18H2,1-5H3,(H,38,39);4-15H,16-17H2,1-3H3,(H,37,38);5-18,22H,1-4H3,(H,37,38)/b17-14+;10-7+;7-4+;10-6+;8-4+;13-10+
InChIKeyIKBGEWVEQLCEQP-KMCJDXIMSA-N
XLogP50.47
TPSA528.05 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds49
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003578.40
LogP ≤ 550.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 158722261) is 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is COc1cc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc(OC)c1OC.COc1ccc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc1OC.Cc1cc(Oc2ccc(C(C)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(C(Cc3ccccc3)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(/C=C/c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc43)cc2)cc(C)c1Cl.Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(/C=C/c5ccc6c(c5)OCO6)nc43)cc2)cc(C)c1Cl.
What is the InChIKey of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is IKBGEWVEQLCEQP-KMCJDXIMSA-N. The full InChI is InChI=1S/C38H32ClN3O3.C34H32ClN3O6.C33H24ClF6N3O3.C33H30ClN3O5.C32H26ClN3O5.C32H28ClN3O3/c1-24-20-32(21-25(2)36(24)39)45-31-18-15-29(16-19-31)34(22-28-12-8-5-9-13-28)42-37-35(26(3)41-42)33(38(43)44)23-30(40-37)17-14-27-10-6-4-7-11-27;1-19-13-26(14-20(2)31(19)35)44-25-11-8-22(9-12-25)18-38-33-30(21(3)37-38)27(34(39)40)17-24(36-33)10-7-23-15-28(41-4)32(43-6)29(16-23)42-5;1-17-10-26(11-18(2)29(17)34)46-25-8-5-20(6-9-25)16-43-30-28(19(3)42-43)27(31(44)45)15-24(41-30)7-4-21-12-22(32(35,36)37)14-23(13-21)33(38,39)40;1-19-14-26(15-20(2)31(19)34)42-25-11-7-23(8-12-25)18-37-32-30(21(3)36-37)27(33(38)39)17-24(35-32)10-6-22-9-13-28(40-4)29(16-22)41-5;1-18-12-25(13-19(2)30(18)33)41-24-9-5-22(6-10-24)16-36-31-29(20(3)35-36)26(32(37)38)15-23(34-31)8-4-21-7-11-27-28(14-21)40-17-39-27;1-19-16-27(17-20(2)30(19)33)39-26-14-11-24(12-15-26)22(4)36-31-29(21(3)35-36)28(32(37)38)18-25(34-31)13-10-23-8-6-5-7-9-23/h4-21,23,34H,22H2,1-3H3,(H,43,44);7-17H,18H2,1-6H3,(H,39,40);4-15H,16H2,1-3H3,(H,44,45);6-17H,18H2,1-5H3,(H,38,39);4-15H,16-17H2,1-3H3,(H,37,38);5-18,22H,1-4H3,(H,37,38)/b17-14+;10-7+;7-4+;10-6+;8-4+;13-10+.
What are the key properties of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 3578.40 g/mol, XLogP of 50.47, 49 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 158722261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).