5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole

C26H26N8O — CID 66803586

IUPAC5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole
SMILESc1cc(-c2c(-c3nc(-c4ccc(CCn5cncn5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIInChI=1S/C26H26N8O/c1-2-4-22(5-3-1)34-24(20-10-13-27-14-11-20)23(16-29-34)26-31-25(32-35-26)21-8-6-19(7-9-21)12-15-33-18-28-17-30-33/h6-11,13-14,16-18,22H,1-5,12,15H2
InChIKeySOZUDUJHKPGXRU-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.00
Rot. Bonds7

About 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole

5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole (PubChem CID 66803586) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole
PubChem CID66803586
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole
SMILESc1cc(-c2c(-c3nc(-c4ccc(CCn5cncn5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIInChI=1S/C26H26N8O/c1-2-4-22(5-3-1)34-24(20-10-13-27-14-11-20)23(16-29-34)26-31-25(32-35-26)21-8-6-19(7-9-21)12-15-33-18-28-17-30-33/h6-11,13-14,16-18,22H,1-5,12,15H2
InChIKeySOZUDUJHKPGXRU-UHFFFAOYSA-N
XLogP5.00
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole (CID 66803586) is 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole is c1cc(-c2c(-c3nc(-c4ccc(CCn5cncn5)cc4)no3)cnn2C2CCCCC2)ccn1.
What is the InChIKey of 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is SOZUDUJHKPGXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-2-4-22(5-3-1)34-24(20-10-13-27-14-11-20)23(16-29-34)26-31-25(32-35-26)21-8-6-19(7-9-21)12-15-33-18-28-17-30-33/h6-11,13-14,16-18,22H,1-5,12,15H2.
What are the key properties of 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole?
5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 466.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66803586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).