4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine

C25H27N5O2 — CID 59504760

IUPAC4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(CN5CCOCC5)cc4)no3)cc2C)cc1
InChIInChI=1S/C25H27N5O2/c1-18-3-5-21(6-4-18)17-30-19(2)15-23(27-30)25-26-24(28-32-25)22-9-7-20(8-10-22)16-29-11-13-31-14-12-29/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyJEQLSRSWABDRQC-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.10
Rot. Bonds6

About 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine

4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine (PubChem CID 59504760) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
PubChem CID59504760
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(CN5CCOCC5)cc4)no3)cc2C)cc1
InChIInChI=1S/C25H27N5O2/c1-18-3-5-21(6-4-18)17-30-19(2)15-23(27-30)25-26-24(28-32-25)22-9-7-20(8-10-22)16-29-11-13-31-14-12-29/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyJEQLSRSWABDRQC-UHFFFAOYSA-N
XLogP4.10
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine (CID 59504760) is 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine is Cc1ccc(Cn2nc(-c3nc(-c4ccc(CN5CCOCC5)cc4)no3)cc2C)cc1.
What is the InChIKey of 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?
The InChIKey is JEQLSRSWABDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-18-3-5-21(6-4-18)17-30-19(2)15-23(27-30)25-26-24(28-32-25)22-9-7-20(8-10-22)16-29-11-13-31-14-12-29/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?
4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine has a molecular weight of 429.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 59504760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).