[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone

C23H21ClN6O2 — CID 26116479

IUPAC[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C23H21ClN6O2/c24-19-8-6-17(7-9-19)22-26-21(32-27-22)16-28-10-12-29(13-11-28)23(31)18-14-25-30(15-18)20-4-2-1-3-5-20/h1-9,14-15H,10-13,16H2
InChIKeyIJOVXVKUUGWIOX-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.53
Rot. Bonds5

About [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone

[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone (PubChem CID 26116479) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
PubChem CID26116479
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C23H21ClN6O2/c24-19-8-6-17(7-9-19)22-26-21(32-27-22)16-28-10-12-29(13-11-28)23(31)18-14-25-30(15-18)20-4-2-1-3-5-20/h1-9,14-15H,10-13,16H2
InChIKeyIJOVXVKUUGWIOX-UHFFFAOYSA-N
XLogP3.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone (CID 26116479) is [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The InChIKey is IJOVXVKUUGWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-19-8-6-17(7-9-19)22-26-21(32-27-22)16-28-10-12-29(13-11-28)23(31)18-14-25-30(15-18)20-4-2-1-3-5-20/h1-9,14-15H,10-13,16H2.
What are the key properties of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone has a molecular weight of 448.91 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 26116479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).