1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

C23H30N6O2 — CID 71875363

IUPAC1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCc3cnn(-c4ccccc4)c3)CC2)no1
InChIInChI=1S/C23H30N6O2/c1-23(2,3)22-25-20(26-31-22)17-27-11-13-28(14-12-27)21(30)10-9-18-15-24-29(16-18)19-7-5-4-6-8-19/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyKENFTGURJIEZFS-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.83
Rot. Bonds6

About 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 71875363) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
PubChem CID71875363
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCc3cnn(-c4ccccc4)c3)CC2)no1
InChIInChI=1S/C23H30N6O2/c1-23(2,3)22-25-20(26-31-22)17-27-11-13-28(14-12-27)21(30)10-9-18-15-24-29(16-18)19-7-5-4-6-8-19/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyKENFTGURJIEZFS-UHFFFAOYSA-N
XLogP2.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (CID 71875363) is 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is CC(C)(C)c1nc(CN2CCN(C(=O)CCc3cnn(-c4ccccc4)c3)CC2)no1.
What is the InChIKey of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The InChIKey is KENFTGURJIEZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-23(2,3)22-25-20(26-31-22)17-27-11-13-28(14-12-27)21(30)10-9-18-15-24-29(16-18)19-7-5-4-6-8-19/h4-8,15-16H,9-14,17H2,1-3H3.
What are the key properties of 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 71875363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).