1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane

C42H43F7N7O4+ — CID 157209490

IUPAC1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane
SMILESC.C.C.C[N+]1=CC(c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cn2)C=N1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2F)cn1
InChIInChI=1S/C20H15F4N3O2.C19H16F3N4O2.3CH4/c1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-25-11-13(9-24-25)15-7-6-12(8-23-15)10-26-16-5-3-2-4-14(16)18(28,17(26)27)19(20,21)22;;;/h2-9,11,29H,10H2,1H3;2-9,11,13,28H,10H2,1H3;3*1H4/q;+1;;;
InChIKeyXCHAORJHKXJEAM-UHFFFAOYSA-N
MW842.84 g/mol
LogP7.61
Rot. Bonds6

About 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane

1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane (PubChem CID 157209490) has the molecular formula C42H43F7N7O4+ and a molecular weight of 842.84 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane.

Molecular Properties

Compound Name1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane
PubChem CID157209490
Molecular FormulaC42H43F7N7O4+
Molecular Weight842.84 g/mol
Exact Mass842.33
IUPAC Name1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane
SMILESC.C.C.C[N+]1=CC(c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cn2)C=N1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2F)cn1
InChIInChI=1S/C20H15F4N3O2.C19H16F3N4O2.3CH4/c1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-25-11-13(9-24-25)15-7-6-12(8-23-15)10-26-16-5-3-2-4-14(16)18(28,17(26)27)19(20,21)22;;;/h2-9,11,29H,10H2,1H3;2-9,11,13,28H,10H2,1H3;3*1H4/q;+1;;;
InChIKeyXCHAORJHKXJEAM-UHFFFAOYSA-N
XLogP7.61
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.84
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540148
1-[[4-(1-Ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540267
3-Hydroxy-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one
CID 71540384
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-methylindol-2-one
CID 71540146
3-(Fluoromethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxyindol-2-one
CID 71540147
1-[[2-Fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540268
1-[[2-Fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540269
(2S)-N-(1,3-dimethylindazol-5-yl)-2-(4-fluorophenyl)-2-hydroxy-N-[2-[6-(trifluoromethyl)pyridin-3-yl]ethyl]acetamide
CID 44545862
N-(1,3-dimethylindazol-5-yl)-2-(4-fluorophenyl)-2-hydroxy-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 66638278
5-Fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71620820
1-[[2-Fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 89681880
1-[[3-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 89681881

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane?
The IUPAC name of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane (CID 157209490) is 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane.
What is the SMILES notation for 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane?
The canonical SMILES for 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane is C.C.C.C[N+]1=CC(c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cn2)C=N1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2F)cn1.
What is the InChIKey of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane?
The InChIKey is XCHAORJHKXJEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O2.C19H16F3N4O2.3CH4/c1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-25-11-13(9-24-25)15-7-6-12(8-23-15)10-26-16-5-3-2-4-14(16)18(28,17(26)27)19(20,21)22;;;/h2-9,11,29H,10H2,1H3;2-9,11,13,28H,10H2,1H3;3*1H4/q;+1;;;.
What are the key properties of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane?
1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane has a molecular weight of 842.84 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methyl-4H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane is sourced from PubChem (CID 157209490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).