5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole

C37H47F9N10O3 — CID 159774333

IUPAC5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole
SMILESCc1ccn(C)c1.Cc1ccoc1.Cc1ccoc1C.Cn1cc(C(F)(F)F)cn1.Cn1cc(F)cn1.Cn1ccc(C(F)(F)F)n1.Cn1nc(C(C)(F)F)n(C)c1=O
InChIInChI=1S/C6H9F2N3O.C6H9N.C6H8O.2C5H5F3N2.C5H6O.C4H5FN2/c1-6(7,8)4-9-11(3)5(12)10(4)2;1-6-3-4-7(2)5-6;1-5-3-4-7-6(5)2;1-10-3-4(2-9-10)5(6,7)8;1-10-3-2-4(9-10)5(6,7)8;1-5-2-3-6-4-5;1-7-3-4(5)2-6-7/h1-3H3;3-5H,1-2H3;3-4H,1-2H3;2*2-3H,1H3;2-4H,1H3;2-3H,1H3
InChIKeyNGNNOVPUYHXFGG-UHFFFAOYSA-N
MW850.83 g/mol
LogP8.49
Rot. Bonds1

About 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole

5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole (PubChem CID 159774333) has the molecular formula C37H47F9N10O3 and a molecular weight of 850.83 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole
PubChem CID159774333
Molecular FormulaC37H47F9N10O3
Molecular Weight850.83 g/mol
Exact Mass850.37
IUPAC Name5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole
SMILESCc1ccn(C)c1.Cc1ccoc1.Cc1ccoc1C.Cn1cc(C(F)(F)F)cn1.Cn1cc(F)cn1.Cn1ccc(C(F)(F)F)n1.Cn1nc(C(C)(F)F)n(C)c1=O
InChIInChI=1S/C6H9F2N3O.C6H9N.C6H8O.2C5H5F3N2.C5H6O.C4H5FN2/c1-6(7,8)4-9-11(3)5(12)10(4)2;1-6-3-4-7(2)5-6;1-5-3-4-7-6(5)2;1-10-3-4(2-9-10)5(6,7)8;1-10-3-2-4(9-10)5(6,7)8;1-5-2-3-6-4-5;1-7-3-4(5)2-6-7/h1-3H3;3-5H,1-2H3;3-4H,1-2H3;2*2-3H,1H3;2-4H,1H3;2-3H,1H3
InChIKeyNGNNOVPUYHXFGG-UHFFFAOYSA-N
XLogP8.49
TPSA124.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.83
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole with MolForge

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Related Compounds

1-(2,2-Difluoropropyl)-4-methylpyrazole;2,3-dimethylfuran;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,3-dimethylthiophene;2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;1-ethyl-4-methylpyrazole;2,4,5-trimethyl-1,3-thiazole
CID 157177074
4-Chloro-1-methylpyrazole;1-(2,2-difluoropropyl)-4-methylpyrazole;2,3-dimethylfuran;1,3-dimethylpyrrole;2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole
CID 157838888
3-Chloro-1,4-dimethylpyrazole;5-chloro-1,4-dimethylpyrazole;5-chloro-1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethylfuran;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2-methylfuran;3-methylfuran;1,3,4-trimethylpyrazole;1,3,5-trimethylpyrazole;1,4,5-trimethylpyrazole
CID 158080749
4-Chloro-1-methylpyrazole;2,3-dimethylfuran;1,3-dimethylpyrrole;2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;4-fluoro-1-methylpyrazole;3-methylfuran;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole
CID 158317742
5-(1,1-Difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-4-(trifluoromethyl)pyrazole
CID 160064591
1,2-Dimethylpyrrole;1,3-dimethyl-1,2,4-triazole;1,5-dimethyl-1,2,4-triazole;2-fluoro-1,4-dimethylbenzene;methane;4-methylbenzonitrile;2-methylfuran;1-methylpyrazole
CID 160459007
Bis(2,3-dimethylfuran);3,5-dimethyl-1,2-oxazole;1,3-dimethylpyrrole;1,3,5-trimethylpyrazole;1,2,3-trimethylpyrrole
CID 165047373
(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 90501216
(E)-1-(2-(tert-butyl)-3-(1H-pyrrol-1-yl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 92062573

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole (CID 159774333) is 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole is Cc1ccn(C)c1.Cc1ccoc1.Cc1ccoc1C.Cn1cc(C(F)(F)F)cn1.Cn1cc(F)cn1.Cn1ccc(C(F)(F)F)n1.Cn1nc(C(C)(F)F)n(C)c1=O.
What is the InChIKey of 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole?
The InChIKey is NGNNOVPUYHXFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O.C6H9N.C6H8O.2C5H5F3N2.C5H6O.C4H5FN2/c1-6(7,8)4-9-11(3)5(12)10(4)2;1-6-3-4-7(2)5-6;1-5-3-4-7-6(5)2;1-10-3-4(2-9-10)5(6,7)8;1-10-3-2-4(9-10)5(6,7)8;1-5-2-3-6-4-5;1-7-3-4(5)2-6-7/h1-3H3;3-5H,1-2H3;3-4H,1-2H3;2*2-3H,1H3;2-4H,1H3;2-3H,1H3.
What are the key properties of 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole?
5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole has a molecular weight of 850.83 g/mol, XLogP of 8.49, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 159774333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).