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

C27H30N4O3 — CID 71600545

IUPAC6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C27H30N4O3/c1-2-3-4-5-6-7-16-34-22-10-8-21(9-11-22)25-17-23(27(32)33)24-18-29-31(26(24)30-25)19-20-12-14-28-15-13-20/h8-15,17-18H,2-7,16,19H2,1H3,(H,32,33)
InChIKeyZDZHQHXKLNDKIW-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.98
Rot. Bonds12

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

6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 71600545) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID71600545
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C27H30N4O3/c1-2-3-4-5-6-7-16-34-22-10-8-21(9-11-22)25-17-23(27(32)33)24-18-29-31(26(24)30-25)19-20-12-14-28-15-13-20/h8-15,17-18H,2-7,16,19H2,1H3,(H,32,33)
InChIKeyZDZHQHXKLNDKIW-UHFFFAOYSA-N
XLogP5.98
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
Methyl substituted pyrazole, 28
CID 23648676
(3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 118151370
Ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
7-(4-Methoxyphenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4774630
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
dorsomorphin (91E)
CID 50997746
2-[5,7-dimethyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731294
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686

Frequently Asked Questions

What is the IUPAC name of 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 71600545) is 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is CCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1.
What is the InChIKey of 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is ZDZHQHXKLNDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-2-3-4-5-6-7-16-34-22-10-8-21(9-11-22)25-17-23(27(32)33)24-18-29-31(26(24)30-25)19-20-12-14-28-15-13-20/h8-15,17-18H,2-7,16,19H2,1H3,(H,32,33).
What are the key properties of 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 71600545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).