2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid

C28H33N5O2 — CID 57381608

IUPAC2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid
SMILESCCCCCCC#Cc1cnn(-c2cc(C(=O)O)cc(-n3cc(C#CCCCCCC)cn3)n2)c1
InChIInChI=1S/C28H33N5O2/c1-3-5-7-9-11-13-15-23-19-29-32(21-23)26-17-25(28(34)35)18-27(31-26)33-22-24(20-30-33)16-14-12-10-8-6-4-2/h17-22H,3-12H2,1-2H3,(H,34,35)
InChIKeyXHXAVZIBCVLTTI-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.80
Rot. Bonds11

About 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid

2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid (PubChem CID 57381608) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid
PubChem CID57381608
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid
SMILESCCCCCCC#Cc1cnn(-c2cc(C(=O)O)cc(-n3cc(C#CCCCCCC)cn3)n2)c1
InChIInChI=1S/C28H33N5O2/c1-3-5-7-9-11-13-15-23-19-29-32(21-23)26-17-25(28(34)35)18-27(31-26)33-22-24(20-30-33)16-14-12-10-8-6-4-2/h17-22H,3-12H2,1-2H3,(H,34,35)
InChIKeyXHXAVZIBCVLTTI-UHFFFAOYSA-N
XLogP5.80
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
CID 139997250
1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one
CID 57381610
2-(4-methylpyrazol-1-yl)-6-propylpyridine-4-carboxylic acid
CID 113379579
5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid
CID 59499562
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
tridec-1-ynylbenzene
CID 19991064
2-(4-cyanopyrazol-1-yl)pyridine-4-carboxylic acid
CID 84783334
3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
CID 139997320
ethane;non-1-ynylbenzene
CID 143616673
3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
CID 102019415
carbonic acid;tetradec-7-yne
CID 90353944
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid (CID 57381608) is 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid is CCCCCCC#Cc1cnn(-c2cc(C(=O)O)cc(-n3cc(C#CCCCCCC)cn3)n2)c1.
What is the InChIKey of 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is XHXAVZIBCVLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-3-5-7-9-11-13-15-23-19-29-32(21-23)26-17-25(28(34)35)18-27(31-26)33-22-24(20-30-33)16-14-12-10-8-6-4-2/h17-22H,3-12H2,1-2H3,(H,34,35).
What are the key properties of 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid?
2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 471.61 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 57381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).