3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane

C₆₉H₉₆F₂N₉+ — CID 158415300

About 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane

3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane (PubChem CID 158415300) has the molecular formula C₆₉H₉₆F₂N₉+ and a molecular weight of 1089.59 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane.

Molecular Properties

• Compound Name: 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane
• PubChem CID: 158415300
• Molecular Formula: C₆₉H₉₆F₂N₉+
• Molecular Weight: 1089.59 g/mol
• Exact Mass: 1088.78
• IUPAC Name: 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane
• SMILES: C.Cc1c(-c2ccn(CC(C)(C)C)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CC(C)(F)F)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CCC#N)n2)cccc1C(C)(C)C.Cc1c(C2=[N+](C)N=CC2)cccc1C(C)(C)C
• InChI: InChI=1S/C19H28N2.C17H22F2N2.C17H21N3.C15H21N2.CH4/c1-14-15(9-8-10-16(14)19(5,6)7)17-11-12-21(20-17)13-18(2,3)4;1-12-13(7-6-8-14(12)16(2,3)4)15-9-10-21(20-15)11-17(5,18)19;1-13-14(7-5-8-15(13)17(2,3)4)16-9-12-20(19-16)11-6-10-18;1-11-12(14-9-10-16-17(14)5)7-6-8-13(11)15(2,3)4;/h8-12H,13H2,1-7H3;6-10H,11H2,1-5H3;5,7-9,12H,6,11H2,1-4H3;6-8,10H,9H2,1-5H3;1H4/q;;;+1
• InChIKey: MUBGTOOSLXGRLJ-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 92.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.59
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane?

The IUPAC name of 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane (CID 158415300) is 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane.

What is the SMILES notation for 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane?

The canonical SMILES for 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane is C.Cc1c(-c2ccn(CC(C)(C)C)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CC(C)(F)F)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CCC#N)n2)cccc1C(C)(C)C.Cc1c(C2=[N+](C)N=CC2)cccc1C(C)(C)C.

What is the InChIKey of 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane?

The InChIKey is MUBGTOOSLXGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2.C17H22F2N2.C17H21N3.C15H21N2.CH4/c1-14-15(9-8-10-16(14)19(5,6)7)17-11-12-21(20-17)13-18(2,3)4;1-12-13(7-6-8-14(12)16(2,3)4)15-9-10-21(20-15)11-17(5,18)19;1-13-14(7-5-8-15(13)17(2,3)4)16-9-12-20(19-16)11-6-10-18;1-11-12(14-9-10-16-17(14)5)7-6-8-13(11)15(2,3)4;/h8-12H,13H2,1-7H3;6-10H,11H2,1-5H3;5,7-9,12H,6,11H2,1-4H3;6-8,10H,9H2,1-5H3;1H4/q;;;+1;.

What are the key properties of 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane?

3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane has a molecular weight of 1089.59 g/mol, XLogP of 17.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane is sourced from PubChem (CID 158415300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158415300 — identifiers, structure, computed properties (public domain)

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