3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene

C138H208F4N13O9S+ — CID 158840845

About 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene

3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 158840845) has the molecular formula C138H208F4N13O9S+ and a molecular weight of 2301.32 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene
• PubChem CID: 158840845
• Molecular Formula: C138H208F4N13O9S+
• Molecular Weight: 2301.32 g/mol
• Exact Mass: 2299.59
• IUPAC Name: 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene
• SMILES: CC(C)(C)n1ccc(C2CC2)n1.CC(C)(C)n1ccc(OCC2CC2)n1.CC(C)(C)n1ccc(OCC2CCC2)n1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)(F)F)c1.CC[C@@H](C)Oc1ccn(C(C)(C)C)n1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.Cc1n[n+](-c2ccc(C(C)C)s2)co1
• InChI: InChI=1S/C12H20N2O.C11H15FO.C11H18N2O.2C11H20N2O.C11H17N.C11H16O.C10H11F3O.C10H13N2OS.C10H16N2.C10H14O.2C10H14/c1-12(2,3)14-8-7-11(13-14)15-9-10-5-4-6-10;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-11(2,3)13-7-6-10(12-13)14-8-9-4-5-9;2*1-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-4-5-10(14-9)12-6-13-8(3)11-12;1-10(2,3)12-7-6-9(11-12)8-4-5-8;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3/h7-8,10H,4-6,9H2,1-3H3;5-7H,1-4H3;6-7,9H,4-5,8H2,1-3H3;2*7-9H,6H2,1-5H3;5-9H,1-4H3;5-8H,1-4H3;3-7H,1-2H3;4-7H,1-3H3;6-8H,4-5H2,1-3H3;4-8H,1-3H3;2*4-8H,1-3H3/q;;;;;;;;+1;;;;/t;;;2*9-;;;;;;;;/m...10......../s1
• InChIKey: XEZYSKRPJACRSP-YCBVNLHLSA-N
• XLogP: 37.87
• TPSA: 196.09 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.32
LogP ≤ 5	37.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene?

The IUPAC name of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene (CID 158840845) is 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene.

What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene?

The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene is CC(C)(C)n1ccc(C2CC2)n1.CC(C)(C)n1ccc(OCC2CC2)n1.CC(C)(C)n1ccc(OCC2CCC2)n1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)(F)F)c1.CC[C@@H](C)Oc1ccn(C(C)(C)C)n1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.Cc1n[n+](-c2ccc(C(C)C)s2)co1.

What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene?

The InChIKey is XEZYSKRPJACRSP-YCBVNLHLSA-N. The full InChI is InChI=1S/C12H20N2O.C11H15FO.C11H18N2O.2C11H20N2O.C11H17N.C11H16O.C10H11F3O.C10H13N2OS.C10H16N2.C10H14O.2C10H14/c1-12(2,3)14-8-7-11(13-14)15-9-10-5-4-6-10;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-11(2,3)13-7-6-10(12-13)14-8-9-4-5-9;2*1-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-4-5-10(14-9)12-6-13-8(3)11-12;1-10(2,3)12-7-6-9(11-12)8-4-5-8;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3/h7-8,10H,4-6,9H2,1-3H3;5-7H,1-4H3;6-7,9H,4-5,8H2,1-3H3;2*7-9H,6H2,1-5H3;5-9H,1-4H3;5-8H,1-4H3;3-7H,1-2H3;4-7H,1-3H3;6-8H,4-5H2,1-3H3;4-8H,1-3H3;2*4-8H,1-3H3/q;;;;;;;;+1;;;;/t;;;2*9-;;;;;;;;/m...10......../s1.

What are the key properties of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene?

3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 2301.32 g/mol, XLogP of 37.87, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,3,4-oxadiazol-3-ium;1-propan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 158840845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).