3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

C29H23N3O3 — CID 91938061

IUPAC3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(/C=C/c3ccccc3)cc(C(=O)O)c12
InChIInChI=1S/C29H23N3O3/c1-20-27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)30-28(27)32(31-20)19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18H,19H2,1H3,(H,33,34)/b15-12+
InChIKeyGJQROVAAOLUDGL-NTCAYCPXSA-N
MW461.52 g/mol
LogP6.45
Rot. Bonds7

About 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-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 91938061) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID91938061
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(/C=C/c3ccccc3)cc(C(=O)O)c12
InChIInChI=1S/C29H23N3O3/c1-20-27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)30-28(27)32(31-20)19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18H,19H2,1H3,(H,33,34)/b15-12+
InChIKeyGJQROVAAOLUDGL-NTCAYCPXSA-N
XLogP6.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid with MolForge

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Related Compounds

7-(4-Methoxyphenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4774630
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
CID 15958080
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzoic acid
CID 91895700
6-(4-Methoxyphenyl)-3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2088728
Ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 2421766
Ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 3593490
6-(4-Methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600544
6-(4-Octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600545
6-(4-Phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600674
6-[4-[(4-Methoxyphenyl)methoxy]phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600675

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 91938061) is 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(/C=C/c3ccccc3)cc(C(=O)O)c12.
What is the InChIKey of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is GJQROVAAOLUDGL-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-20-27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)30-28(27)32(31-20)19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18H,19H2,1H3,(H,33,34)/b15-12+.
What are the key properties of 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-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 91938061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).