3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole

C23H30N4O2 — CID 167979125

IUPAC3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1noc([C@@H]2CCO[C@H]2c2ccnn2C)n1
InChIInChI=1S/C23H30N4O2/c1-14-11-16(23(3,4)5)12-15(2)18(14)13-20-25-22(29-26-20)17-8-10-28-21(17)19-7-9-24-27(19)6/h7,9,11-12,17,21H,8,10,13H2,1-6H3/t17-,21-/m1/s1
InChIKeyUHUSVDVMYGIGSR-DYESRHJHSA-N
MW394.52 g/mol
LogP4.55
Rot. Bonds4

About 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole

3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole (PubChem CID 167979125) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole
PubChem CID167979125
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1noc([C@@H]2CCO[C@H]2c2ccnn2C)n1
InChIInChI=1S/C23H30N4O2/c1-14-11-16(23(3,4)5)12-15(2)18(14)13-20-25-22(29-26-20)17-8-10-28-21(17)19-7-9-24-27(19)6/h7,9,11-12,17,21H,8,10,13H2,1-6H3/t17-,21-/m1/s1
InChIKeyUHUSVDVMYGIGSR-DYESRHJHSA-N
XLogP4.55
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methylphenyl)methyl]-2-[5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]acetamide
CID 126813533
[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanol
CID 130949666
5-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclopropyl]-3-(naphthalen-2-yloxymethyl)-1,2,4-oxadiazole
CID 167853945
5-[(2R,3S)-2-propan-2-yloxolan-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 124851426
5-[(2S,3R)-2-propan-2-yloxolan-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 124851427
5-[(2R,3R)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 167874946
(2S,3S)-2-(2-methylpyrazol-3-yl)-N-[(2-methylquinolin-6-yl)methyl]oxolan-3-amine
CID 154743177
3-[[5-[(2S,3S)-2-pyridin-3-yloxolan-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 126816168
1,2-dimethyl-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
CID 120965775
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350963
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63351048
(2S,3S)-N-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)oxolan-3-amine
CID 128976655

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole (CID 167979125) is 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole is Cc1cc(C(C)(C)C)cc(C)c1Cc1noc([C@@H]2CCO[C@H]2c2ccnn2C)n1.
What is the InChIKey of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole?
The InChIKey is UHUSVDVMYGIGSR-DYESRHJHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-14-11-16(23(3,4)5)12-15(2)18(14)13-20-25-22(29-26-20)17-8-10-28-21(17)19-7-9-24-27(19)6/h7,9,11-12,17,21H,8,10,13H2,1-6H3/t17-,21-/m1/s1.
What are the key properties of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole?
3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole has a molecular weight of 394.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167979125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).