3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

C28H33N7O2 — CID 67377485

IUPAC3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)ccc1C1CCOCC1
InChIInChI=1S/C28H33N7O2/c1-19-15-23(3-4-24(19)22-6-13-36-14-7-22)27-31-28(37-33-27)25-16-20(2)35(32-25)18-21-5-8-30-26(17-21)34-11-9-29-10-12-34/h3-5,8,15-17,22,29H,6-7,9-14,18H2,1-2H3
InChIKeyLEAXSPOKCRTYQH-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.96
Rot. Bonds6

About 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 67377485) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
PubChem CID67377485
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)ccc1C1CCOCC1
InChIInChI=1S/C28H33N7O2/c1-19-15-23(3-4-24(19)22-6-13-36-14-7-22)27-31-28(37-33-27)25-16-20(2)35(32-25)18-21-5-8-30-26(17-21)34-11-9-29-10-12-34/h3-5,8,15-17,22,29H,6-7,9-14,18H2,1-2H3
InChIKeyLEAXSPOKCRTYQH-UHFFFAOYSA-N
XLogP3.96
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (CID 67377485) is 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is Cc1cc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)ccc1C1CCOCC1.
What is the InChIKey of 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is LEAXSPOKCRTYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19-15-23(3-4-24(19)22-6-13-36-14-7-22)27-31-28(37-33-27)25-16-20(2)35(32-25)18-21-5-8-30-26(17-21)34-11-9-29-10-12-34/h3-5,8,15-17,22,29H,6-7,9-14,18H2,1-2H3.
What are the key properties of 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 499.62 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 67377485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).