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

C22H19N3O3 — CID 118414922

IUPAC3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(C)nn(Cc3ccc(Oc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H19N3O3/c1-14-12-19(22(26)27)20-15(2)24-25(21(20)23-14)13-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyMYMWHEACODUIMJ-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.59
Rot. Bonds5

About 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 118414922) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID118414922
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(C)nn(Cc3ccc(Oc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H19N3O3/c1-14-12-19(22(26)27)20-15(2)24-25(21(20)23-14)13-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyMYMWHEACODUIMJ-UHFFFAOYSA-N
XLogP4.59
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
Ethyl 2-[3-(4-methoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 1090949
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
7-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 6485367
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

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 118414922) is 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1cc(C(=O)O)c2c(C)nn(Cc3ccc(Oc4ccccc4)cc3)c2n1.
What is the InChIKey of 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is MYMWHEACODUIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-12-19(22(26)27)20-15(2)24-25(21(20)23-14)13-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118414922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).