3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole

C21H35F5N6 — CID 161134171

IUPAC3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole
SMILESC.C.Cc1cn(C)nc1C(F)(F)F.Cc1cn(C)nc1C(F)F.Cc1nn(C)c(C)c1C
InChIInChI=1S/C7H12N2.C6H7F3N2.C6H8F2N2.2CH4/c1-5-6(2)8-9(4)7(5)3;1-4-3-11(2)10-5(4)6(7,8)9;1-4-3-10(2)9-5(4)6(7)8;;/h1-4H3;3H,1-2H3;3,6H,1-2H3;2*1H4
InChIKeyUMORCHXQWBOAIO-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.03
Rot. Bonds1

About 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole

3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole (PubChem CID 161134171) has the molecular formula C21H35F5N6 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole
PubChem CID161134171
Molecular FormulaC21H35F5N6
Molecular Weight466.54 g/mol
Exact Mass466.28
IUPAC Name3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole
SMILESC.C.Cc1cn(C)nc1C(F)(F)F.Cc1cn(C)nc1C(F)F.Cc1nn(C)c(C)c1C
InChIInChI=1S/C7H12N2.C6H7F3N2.C6H8F2N2.2CH4/c1-5-6(2)8-9(4)7(5)3;1-4-3-11(2)10-5(4)6(7,8)9;1-4-3-10(2)9-5(4)6(7)8;;/h1-4H3;3H,1-2H3;3,6H,1-2H3;2*1H4
InChIKeyUMORCHXQWBOAIO-UHFFFAOYSA-N
XLogP6.03
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole?
The IUPAC name of 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole (CID 161134171) is 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole is C.C.Cc1cn(C)nc1C(F)(F)F.Cc1cn(C)nc1C(F)F.Cc1nn(C)c(C)c1C.
What is the InChIKey of 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole?
The InChIKey is UMORCHXQWBOAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C6H7F3N2.C6H8F2N2.2CH4/c1-5-6(2)8-9(4)7(5)3;1-4-3-11(2)10-5(4)6(7,8)9;1-4-3-10(2)9-5(4)6(7)8;;/h1-4H3;3H,1-2H3;3,6H,1-2H3;2*1H4.
What are the key properties of 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole?
3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole has a molecular weight of 466.54 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1,4-dimethylpyrazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;methane;1,3,4,5-tetramethylpyrazole is sourced from PubChem (CID 161134171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).