4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

C18H27N5O2 — CID 56779253

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCCC2Cn2cccn2)n1
InChIInChI=1S/C18H27N5O2/c1-18(2,3)17-20-15(25-21-17)8-4-9-16(24)23-12-5-7-14(23)13-22-11-6-10-19-22/h6,10-11,14H,4-5,7-9,12-13H2,1-3H3
InChIKeyGLOZEFPPSRBAJH-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.58
Rot. Bonds6

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 56779253) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID56779253
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCCC2Cn2cccn2)n1
InChIInChI=1S/C18H27N5O2/c1-18(2,3)17-20-15(25-21-17)8-4-9-16(24)23-12-5-7-14(23)13-22-11-6-10-19-22/h6,10-11,14H,4-5,7-9,12-13H2,1-3H3
InChIKeyGLOZEFPPSRBAJH-UHFFFAOYSA-N
XLogP2.58
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95347041
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 119634070
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764637
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95346962
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95231480
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 94616712
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 38483127
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 119492880
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95349751
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95341364

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 56779253) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2CCCC2Cn2cccn2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is GLOZEFPPSRBAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-18(2,3)17-20-15(25-21-17)8-4-9-16(24)23-12-5-7-14(23)13-22-11-6-10-19-22/h6,10-11,14H,4-5,7-9,12-13H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 345.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 56779253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).