4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)

C32H62N6O — CID 158003401

IUPAC4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)
SMILESCC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)C.CC(C)C
InChIInChI=1S/C10H18N2O.2C7H12N2.2C4H10/c1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;2*1-4(2)3/h1-6H3;2*4-5H,1-3H3,(H,8,9);2*4H,1-3H3
InChIKeyFDZQLJFEVOIKQN-UHFFFAOYSA-N
MW546.89 g/mol
LogP9.40
Rot. Bonds

About 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)

4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane) (PubChem CID 158003401) has the molecular formula C32H62N6O and a molecular weight of 546.89 g/mol. Its IUPAC name is 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane).

Molecular Properties

Compound Name4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)
PubChem CID158003401
Molecular FormulaC32H62N6O
Molecular Weight546.89 g/mol
Exact Mass546.50
IUPAC Name4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)
SMILESCC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)C.CC(C)C
InChIInChI=1S/C10H18N2O.2C7H12N2.2C4H10/c1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;2*1-4(2)3/h1-6H3;2*4-5H,1-3H3,(H,8,9);2*4H,1-3H3
InChIKeyFDZQLJFEVOIKQN-UHFFFAOYSA-N
XLogP9.40
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)?
The IUPAC name of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane) (CID 158003401) is 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane).
What is the SMILES notation for 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)?
The canonical SMILES for 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane) is CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)C.CC(C)C.
What is the InChIKey of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)?
The InChIKey is FDZQLJFEVOIKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.2C7H12N2.2C4H10/c1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;2*1-4(2)3/h1-6H3;2*4-5H,1-3H3,(H,8,9);2*4H,1-3H3.
What are the key properties of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane)?
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane) has a molecular weight of 546.89 g/mol, XLogP of 9.40, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(2-methylpropane) is sourced from PubChem (CID 158003401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).