2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine

C26H29N5O — CID 145086878

IUPAC2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine
SMILESCCCCC(C)COc1nc(-c2cccc(-c3cnn(C)c3)c2)c#cc1-c1cnn(C)c1
InChIInChI=1S/C26H29N5O/c1-5-6-8-19(2)18-32-26-24(23-15-28-31(4)17-23)11-12-25(29-26)21-10-7-9-20(13-21)22-14-27-30(3)16-22/h7,9-10,13-17,19H,5-6,8,18H2,1-4H3
InChIKeyRRFOZWWMIKEYAJ-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.36
Rot. Bonds9

About 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine

2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine (PubChem CID 145086878) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine.

Molecular Properties

Compound Name2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine
PubChem CID145086878
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine
SMILESCCCCC(C)COc1nc(-c2cccc(-c3cnn(C)c3)c2)c#cc1-c1cnn(C)c1
InChIInChI=1S/C26H29N5O/c1-5-6-8-19(2)18-32-26-24(23-15-28-31(4)17-23)11-12-25(29-26)21-10-7-9-20(13-21)22-14-27-30(3)16-22/h7,9-10,13-17,19H,5-6,8,18H2,1-4H3
InChIKeyRRFOZWWMIKEYAJ-UHFFFAOYSA-N
XLogP5.36
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine?
The IUPAC name of 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine (CID 145086878) is 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine.
What is the SMILES notation for 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine?
The canonical SMILES for 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine is CCCCC(C)COc1nc(-c2cccc(-c3cnn(C)c3)c2)c#cc1-c1cnn(C)c1.
What is the InChIKey of 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine?
The InChIKey is RRFOZWWMIKEYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-5-6-8-19(2)18-32-26-24(23-15-28-31(4)17-23)11-12-25(29-26)21-10-7-9-20(13-21)22-14-27-30(3)16-22/h7,9-10,13-17,19H,5-6,8,18H2,1-4H3.
What are the key properties of 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine?
2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine has a molecular weight of 427.55 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhexoxy)-3-(1-methylpyrazol-4-yl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-4,5-didehydropyridine is sourced from PubChem (CID 145086878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).