1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

C34H32ClN3O5 — CID 118423456

IUPAC1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[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)c1C
InChIInChI=1S/C34H32ClN3O5/c1-19-13-27(14-20(2)32(19)35)43-26-11-8-23(9-12-26)18-38-33-31(22(4)37-38)28(34(39)40)17-25(36-33)10-7-24-15-29(41-5)21(3)30(16-24)42-6/h7-17H,18H2,1-6H3,(H,39,40)/b10-7+
InChIKeyGBEBZDGCIYBEAC-JXMROGBWSA-N
MW598.10 g/mol
LogP8.04
Rot. Bonds9

About 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid

1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 118423456) has the molecular formula C34H32ClN3O5 and a molecular weight of 598.10 g/mol. Its IUPAC name is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID118423456
Molecular FormulaC34H32ClN3O5
Molecular Weight598.10 g/mol
Exact Mass597.20
IUPAC Name1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[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)c1C
InChIInChI=1S/C34H32ClN3O5/c1-19-13-27(14-20(2)32(19)35)43-26-11-8-23(9-12-26)18-38-33-31(22(4)37-38)28(34(39)40)17-25(36-33)10-7-24-15-29(41-5)21(3)30(16-24)42-6/h7-17H,18H2,1-6H3,(H,39,40)/b10-7+
InChIKeyGBEBZDGCIYBEAC-JXMROGBWSA-N
XLogP8.04
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid with MolForge

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Related Compounds

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
6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 118423391
1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 118424720
1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549754
6-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid;bis(6-(furan-2-ylmethylamino)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid);6-(furan-2-yl)-3-methyl-1-[(2-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid;6-(furan-2-yl)-3-methyl-1-(3-phenoxypropyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid;6-(furan-2-yl)-3-methyl-1-[(4-pyridin-4-ylphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid;3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethynyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 158367038
2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid
CID 123790651
ethyl 6-(furan-2-yl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylate
CID 118423479
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
5-(2-methoxyethenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 67434499
methyl 3-methyl-1-[(4-methylphenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25247937
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339469
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 118423456) is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[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)c1C.
What is the InChIKey of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is GBEBZDGCIYBEAC-JXMROGBWSA-N. The full InChI is InChI=1S/C34H32ClN3O5/c1-19-13-27(14-20(2)32(19)35)43-26-11-8-23(9-12-26)18-38-33-31(22(4)37-38)28(34(39)40)17-25(36-33)10-7-24-15-29(41-5)21(3)30(16-24)42-6/h7-17H,18H2,1-6H3,(H,39,40)/b10-7+.
What are the key properties of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 598.10 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118423456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).