6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

C35H46N4O3 — CID 71600547

IUPAC6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C35H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-42-30-18-16-29(17-19-30)33-25-31(35(40)41)32-26-37-39(34(32)38-33)27-28-20-22-36-23-21-28/h16-23,25-26H,2-15,24,27H2,1H3,(H,40,41)
InChIKeyUOEQVLCMYZYGAC-UHFFFAOYSA-N
MW570.78 g/mol
LogP9.10
Rot. Bonds20

About 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 71600547) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID71600547
Molecular FormulaC35H46N4O3
Molecular Weight570.78 g/mol
Exact Mass570.36
IUPAC Name6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C35H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-42-30-18-16-29(17-19-30)33-25-31(35(40)41)32-26-37-39(34(32)38-33)27-28-20-22-36-23-21-28/h16-23,25-26H,2-15,24,27H2,1H3,(H,40,41)
InChIKeyUOEQVLCMYZYGAC-UHFFFAOYSA-N
XLogP9.10
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-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-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 71600547) is 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is CCCCCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1.
What is the InChIKey of 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is UOEQVLCMYZYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-42-30-18-16-29(17-19-30)33-25-31(35(40)41)32-26-37-39(34(32)38-33)27-28-20-22-36-23-21-28/h16-23,25-26H,2-15,24,27H2,1H3,(H,40,41).
What are the key properties of 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 570.78 g/mol, XLogP of 9.10, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexadecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 71600547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).