bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole

C36H55F9N4O2 — CID 159133581

IUPACbis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cnn(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1noc(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1noc(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H19F3N2.2C12H18F3NO/c1-10(2,3)8-7-16-17(11(4,5)6)9(8)12(13,14)15;2*1-10(2,3)8-7(12(13,14)15)9(17-16-8)11(4,5)6/h7H,1-6H3;2*1-6H3
InChIKeyKHEVBCDGICNHSN-UHFFFAOYSA-N
MW746.84 g/mol
LogP12.53
Rot. Bonds

About bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole

bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole (PubChem CID 159133581) has the molecular formula C36H55F9N4O2 and a molecular weight of 746.84 g/mol. Its IUPAC name is bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Namebis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole
PubChem CID159133581
Molecular FormulaC36H55F9N4O2
Molecular Weight746.84 g/mol
Exact Mass746.42
IUPAC Namebis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cnn(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1noc(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1noc(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H19F3N2.2C12H18F3NO/c1-10(2,3)8-7-16-17(11(4,5)6)9(8)12(13,14)15;2*1-10(2,3)8-7(12(13,14)15)9(17-16-8)11(4,5)6/h7H,1-6H3;2*1-6H3
InChIKeyKHEVBCDGICNHSN-UHFFFAOYSA-N
XLogP12.53
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.84
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-5-ethyl-3-methylisoxazole
CID 50808787
4-{1-[(1,3-Dimethyl-1H-pyrazol-4-YL)methyl]pyrrolidin-2-YL}-3,5-dimethyl-1,2-oxazole
CID 53009604
5-[Difluoro-(1-methylcyclopropyl)methyl]-3-propan-2-yl-1,2-oxazole;1-(3,3-dimethylbutyl)-4-propan-2-yl-3-(trifluoromethyl)pyrazole;1,4-di(propan-2-yl)pyrazole;5-(2-methylpropyl)-3-propan-2-yl-1,2-oxazole
CID 158763422
4-Tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole
CID 162158293
5-Cyclopropyl-3,4-di(propan-2-yl)-1,2-oxazole;1-methyl-3,4-di(propan-2-yl)pyrazole;1-methyl-4,5-di(propan-2-yl)pyrazole
CID 164957768
4-[(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732252
4-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732253
4-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 92732638
4-[(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 92732639

Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole (CID 159133581) is bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole is CC(C)(C)c1cnn(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1noc(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1noc(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
The InChIKey is KHEVBCDGICNHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2.2C12H18F3NO/c1-10(2,3)8-7-16-17(11(4,5)6)9(8)12(13,14)15;2*1-10(2,3)8-7(12(13,14)15)9(17-16-8)11(4,5)6/h7H,1-6H3;2*1-6H3.
What are the key properties of bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole has a molecular weight of 746.84 g/mol, XLogP of 12.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole);1,4-ditert-butyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 159133581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).