5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one

C25H32N4O5 — CID 66803732

IUPAC5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one
SMILESCOCc1c(-c2nc(-c3cccc(COCCCC(=O)CO)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C25H32N4O5/c1-32-17-23-22(14-26-29(23)20-9-3-2-4-10-20)25-27-24(28-34-25)19-8-5-7-18(13-19)16-33-12-6-11-21(31)15-30/h5,7-8,13-14,20,30H,2-4,6,9-12,15-17H2,1H3
InChIKeyWEDTVRKZOJVQPY-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.11
Rot. Bonds12

About 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one

5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one (PubChem CID 66803732) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one.

Molecular Properties

Compound Name5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one
PubChem CID66803732
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one
SMILESCOCc1c(-c2nc(-c3cccc(COCCCC(=O)CO)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C25H32N4O5/c1-32-17-23-22(14-26-29(23)20-9-3-2-4-10-20)25-27-24(28-34-25)19-8-5-7-18(13-19)16-33-12-6-11-21(31)15-30/h5,7-8,13-14,20,30H,2-4,6,9-12,15-17H2,1H3
InChIKeyWEDTVRKZOJVQPY-UHFFFAOYSA-N
XLogP4.11
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one?
The IUPAC name of 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one (CID 66803732) is 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one.
What is the SMILES notation for 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one?
The canonical SMILES for 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one is COCc1c(-c2nc(-c3cccc(COCCCC(=O)CO)c3)no2)cnn1C1CCCCC1.
What is the InChIKey of 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one?
The InChIKey is WEDTVRKZOJVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-32-17-23-22(14-26-29(23)20-9-3-2-4-10-20)25-27-24(28-34-25)19-8-5-7-18(13-19)16-33-12-6-11-21(31)15-30/h5,7-8,13-14,20,30H,2-4,6,9-12,15-17H2,1H3.
What are the key properties of 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one?
5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-1-hydroxypentan-2-one is sourced from PubChem (CID 66803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).