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

C29H25N3O3 — CID 118414934

IUPAC3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(CCc3ccccc3)cc(C(=O)O)c12
InChIInChI=1S/C29H25N3O3/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/h2-11,13-14,16-18H,12,15,19H2,1H3,(H,33,34)
InChIKeyVIQRLZAPHRFXQB-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.06
Rot. Bonds8

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

3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 118414934) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID118414934
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(CCc3ccccc3)cc(C(=O)O)c12
InChIInChI=1S/C29H25N3O3/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/h2-11,13-14,16-18H,12,15,19H2,1H3,(H,33,34)
InChIKeyVIQRLZAPHRFXQB-UHFFFAOYSA-N
XLogP6.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.06
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
2-[5,7-dimethyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731294
N,N-diethyl-2-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731295
N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731296
N,N-diethyl-2-[2-[4-[(4-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118731297
2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731301
6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
methyl 3-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
CID 15958074
methyl 4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
CID 15958075
4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
CID 15958080
4-((8-(4-Methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino)benzoic acid
CID 44555004

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 118414934) is 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(CCc3ccccc3)cc(C(=O)O)c12.
What is the InChIKey of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is VIQRLZAPHRFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/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/h2-11,13-14,16-18H,12,15,19H2,1H3,(H,33,34).
What are the key properties of 3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
3-methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 6.06, 8 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-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118414934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).