5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

C22H29FN6O — CID 86895269

IUPAC5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(Cc4cnn(C(C)(C)C)c4)CC3)n2)cc1F
InChIInChI=1S/C22H29FN6O/c1-16-5-6-18(11-19(16)23)21-25-20(30-26-21)15-28-9-7-27(8-10-28)13-17-12-24-29(14-17)22(2,3)4/h5-6,11-12,14H,7-10,13,15H2,1-4H3
InChIKeyXZHISHISYDEPSL-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.45
Rot. Bonds5

About 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 86895269) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
PubChem CID86895269
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(Cc4cnn(C(C)(C)C)c4)CC3)n2)cc1F
InChIInChI=1S/C22H29FN6O/c1-16-5-6-18(11-19(16)23)21-25-20(30-26-21)15-28-9-7-27(8-10-28)13-17-12-24-29(14-17)22(2,3)4/h5-6,11-12,14H,7-10,13,15H2,1-4H3
InChIKeyXZHISHISYDEPSL-UHFFFAOYSA-N
XLogP3.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207
[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 134007172
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
1-[(2R)-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]-N,N-dimethylmethanamine
CID 95345425
N-cyclopropyl-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 46512485
(3S)-1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxamide
CID 94162950
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 98798837
[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827505

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole (CID 86895269) is 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCN(Cc4cnn(C(C)(C)C)c4)CC3)n2)cc1F.
What is the InChIKey of 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is XZHISHISYDEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-16-5-6-18(11-19(16)23)21-25-20(30-26-21)15-28-9-7-27(8-10-28)13-17-12-24-29(14-17)22(2,3)4/h5-6,11-12,14H,7-10,13,15H2,1-4H3.
What are the key properties of 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 412.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86895269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).