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

C68H95F2N8+ — CID 157218474

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-tert-butyl-2-methylphenyl)-1-propylpyrazole
SMILESCCCn1ccc(-c2cccc(C(C)(C)C)c2C)n1.Cc1c(-c2ccn(CC(C)(C)C)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CC(C)(F)F)n2)cccc1C(C)(C)C.Cc1c(C2=[N+](C)N=CC2)cccc1C(C)(C)C
InChIInChI=1S/C19H28N2.C17H22F2N2.C17H24N2.C15H21N2/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;1-6-11-19-12-10-16(18-19)14-8-7-9-15(13(14)2)17(3,4)5;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;7-10,12H,6,11H2,1-5H3;6-8,10H,9H2,1-5H3/q;;;+1
InChIKeySXZWYSMSUXCFMQ-UHFFFAOYSA-N
MW1062.56 g/mol
LogP17.69
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-tert-butyl-2-methylphenyl)-1-propylpyrazole

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 (PubChem CID 157218474) has the molecular formula C68H95F2N8+ and a molecular weight of 1062.56 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-tert-butyl-2-methylphenyl)-1-propylpyrazole.

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-tert-butyl-2-methylphenyl)-1-propylpyrazole
PubChem CID157218474
Molecular FormulaC68H95F2N8+
Molecular Weight1062.56 g/mol
Exact Mass1061.76
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-tert-butyl-2-methylphenyl)-1-propylpyrazole
SMILESCCCn1ccc(-c2cccc(C(C)(C)C)c2C)n1.Cc1c(-c2ccn(CC(C)(C)C)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CC(C)(F)F)n2)cccc1C(C)(C)C.Cc1c(C2=[N+](C)N=CC2)cccc1C(C)(C)C
InChIInChI=1S/C19H28N2.C17H22F2N2.C17H24N2.C15H21N2/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;1-6-11-19-12-10-16(18-19)14-8-7-9-15(13(14)2)17(3,4)5;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;7-10,12H,6,11H2,1-5H3;6-8,10H,9H2,1-5H3/q;;;+1
InChIKeySXZWYSMSUXCFMQ-UHFFFAOYSA-N
XLogP17.69
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.56
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
CID 151428103
US10155727, Example 38
CID 118864252
US10155727, Example 32
CID 118864263
US10155727, Example 48
CID 118864240
1-Ethyl-5-(2-methylpyrazol-3-yl)-3-naphthalen-1-ylpyrazole
CID 137648810
4-[2,4-Bis(trifluoromethyl)phenyl]-1-[(1,3-diphenylpyrazol-4-yl)methyl]triazole
CID 145965929
1-[(1,3-Diphenylpyrazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]triazole
CID 145977364
USRE49517, Example 49
CID 118864453
4,4'-(2,2'',3,3'',5,5'',6,6''-Octafluoro-5'-(2,3,5,6-tetrafluoro-4-(1-trityl-1H-pyrazol-4-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(1-trityl-1H-pyrazole)
CID 77982341
1-[[3,5-Bis[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methyl]-4-(2,4-difluorophenyl)triazole
CID 101549334
[Cu^I^4(trif)]^.^C6 H14
CID 139136565
[Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O)
CID 139136566

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-tert-butyl-2-methylphenyl)-1-propylpyrazole?
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-tert-butyl-2-methylphenyl)-1-propylpyrazole (CID 157218474) 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-tert-butyl-2-methylphenyl)-1-propylpyrazole.
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-tert-butyl-2-methylphenyl)-1-propylpyrazole?
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-tert-butyl-2-methylphenyl)-1-propylpyrazole is CCCn1ccc(-c2cccc(C(C)(C)C)c2C)n1.Cc1c(-c2ccn(CC(C)(C)C)n2)cccc1C(C)(C)C.Cc1c(-c2ccn(CC(C)(F)F)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-tert-butyl-2-methylphenyl)-1-propylpyrazole?
The InChIKey is SXZWYSMSUXCFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2.C17H22F2N2.C17H24N2.C15H21N2/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;1-6-11-19-12-10-16(18-19)14-8-7-9-15(13(14)2)17(3,4)5;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;7-10,12H,6,11H2,1-5H3;6-8,10H,9H2,1-5H3/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-tert-butyl-2-methylphenyl)-1-propylpyrazole?
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 has a molecular weight of 1062.56 g/mol, XLogP of 17.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-tert-butyl-2-methylphenyl)-1-propylpyrazole is sourced from PubChem (CID 157218474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).