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

IUPAC3-(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
SMILESC.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
InChIInChI=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;
InChIKeyMUBGTOOSLXGRLJ-UHFFFAOYSA-N
MW1089.59 g/mol
LogP17.83
Rot. Bonds9

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 Name3-(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 CID158415300
Molecular FormulaC69H96F2N9+
Molecular Weight1089.59 g/mol
Exact Mass1088.78
IUPAC Name3-(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
SMILESC.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
InChIInChI=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;
InChIKeyMUBGTOOSLXGRLJ-UHFFFAOYSA-N
XLogP17.83
TPSA92.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.59
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[Cu^I^4(trif)]^.^C6 H14
CID 139136565
[Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O)
CID 139136566
1'-(4-fluorobenzyl)-1,1'',3,3''-tetramethyl-1H,1'H,1''H-4,3':5',4''-terpyrazole
CID 19588213
3-[1-Phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 58704680
3-(Trifluoromethyl)-1-[2-[2-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]phenyl]phenyl]pyrazole
CID 58947707
1-[2-[2-[2-[2-(3-Methylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 70790409
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-tert-butyl-2-methylphenyl)-1-propylpyrazole
CID 157218474
1,2-ditert-butylbenzene;tetrakis(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;1,2-ditert-butyl-4-(trifluoromethyl)benzene;methane;2,2,4,4-tetramethylpentane;2,3,4-trimethylpentane
CID 159032686
2-[3-(1,2-Dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium
CID 159203210
3-Cyclopropyl-1-methyl-4-(4-propan-2-ylphenyl)pyrazole;1-cyclopropyl-4-(4-propan-2-ylphenyl)pyrazole;4-[2-(difluoromethyl)-5-fluoro-4-propan-2-ylphenyl]-1-methylpyrazole;4-[2-(difluoromethyl)-4-propan-2-ylphenyl]-1-methylpyrazole;1-(difluoromethyl)-4-(4-propan-2-ylphenyl)pyrazole;4-(2,5-difluoro-4-propan-2-ylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole;1-ethyl-4-(4-propan-2-ylphenyl)pyrazole;3-(4-propan-2-ylphenyl)benzonitrile;1-propan-2-yl-3-(trifluoromethyl)benzene;1,3,5-trimethyl-4-(4-propan-2-ylphenyl)pyrazole
CID 160366227
1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane
CID 160792015
3-(1,1-Difluoroethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-phenylpyrazole;1,4-dimethyl-5-phenylpyrazole
CID 161735311

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).