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

C31H38N4O3 — CID 71600546

IUPAC6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C31H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-20-38-26-14-12-25(13-15-26)29-21-27(31(36)37)28-22-33-35(30(28)34-29)23-24-16-18-32-19-17-24/h12-19,21-22H,2-11,20,23H2,1H3,(H,36,37)
InChIKeyBGJMXQUUPYZNCQ-UHFFFAOYSA-N
MW514.67 g/mol
LogP7.54
Rot. Bonds16

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

6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 71600546) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID71600546
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C31H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-20-38-26-14-12-25(13-15-26)29-21-27(31(36)37)28-22-33-35(30(28)34-29)23-24-16-18-32-19-17-24/h12-19,21-22H,2-11,20,23H2,1H3,(H,36,37)
InChIKeyBGJMXQUUPYZNCQ-UHFFFAOYSA-N
XLogP7.54
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.54
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
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-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731301
5-[1-(Tert-butoxycarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 3240935
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 9604961
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 71600546) is 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is CCCCCCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1.
What is the InChIKey of 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is BGJMXQUUPYZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-20-38-26-14-12-25(13-15-26)29-21-27(31(36)37)28-22-33-35(30(28)34-29)23-24-16-18-32-19-17-24/h12-19,21-22H,2-11,20,23H2,1H3,(H,36,37).
What are the key properties of 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 514.67 g/mol, XLogP of 7.54, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dodecoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 71600546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).