[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C22H28N6O2 — CID 55746589

IUPAC[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4cc(CC(C)C)[nH]n4)CC3)n2)cc1
InChIInChI=1S/C22H28N6O2/c1-15(2)12-18-13-19(25-24-18)22(29)28-10-8-27(9-11-28)14-20-23-21(26-30-20)17-6-4-16(3)5-7-17/h4-7,13,15H,8-12,14H2,1-3H3,(H,24,25)
InChIKeyMLBHLRGUVFAKEF-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.92
Rot. Bonds6

About [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 55746589) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID55746589
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4cc(CC(C)C)[nH]n4)CC3)n2)cc1
InChIInChI=1S/C22H28N6O2/c1-15(2)12-18-13-19(25-24-18)22(29)28-10-8-27(9-11-28)14-20-23-21(26-30-20)17-6-4-16(3)5-7-17/h4-7,13,15H,8-12,14H2,1-3H3,(H,24,25)
InChIKeyMLBHLRGUVFAKEF-UHFFFAOYSA-N
XLogP2.92
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 55746218
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78859011
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55637992
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 24611543
(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 25488740
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 55746589) is [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2noc(CN3CCN(C(=O)c4cc(CC(C)C)[nH]n4)CC3)n2)cc1.
What is the InChIKey of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is MLBHLRGUVFAKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15(2)12-18-13-19(25-24-18)22(29)28-10-8-27(9-11-28)14-20-23-21(26-30-20)17-6-4-16(3)5-7-17/h4-7,13,15H,8-12,14H2,1-3H3,(H,24,25).
What are the key properties of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 408.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 55746589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).