4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C22H14F7N3O — CID 126040999

IUPAC4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC1=Nc2ccc(C)cc2C1=Cc1c(C)[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1=O
InChIInChI=1S/C22H14F7N3O/c1-8-4-5-14-13(6-8)11(9(2)30-14)7-12-10(3)31-32(21(12)33)20-18(25)16(23)15(22(27,28)29)17(24)19(20)26/h4-7,31H,1-3H3
InChIKeyUOKNMJVBPWUXCB-UHFFFAOYSA-N
MW469.36 g/mol
LogP6.00
Rot. Bonds2

About 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 126040999) has the molecular formula C22H14F7N3O and a molecular weight of 469.36 g/mol. Its IUPAC name is 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID126040999
Molecular FormulaC22H14F7N3O
Molecular Weight469.36 g/mol
Exact Mass469.10
IUPAC Name4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC1=Nc2ccc(C)cc2C1=Cc1c(C)[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1=O
InChIInChI=1S/C22H14F7N3O/c1-8-4-5-14-13(6-8)11(9(2)30-14)7-12-10(3)31-32(21(12)33)20-18(25)16(23)15(22(27,28)29)17(24)19(20)26/h4-7,31H,1-3H3
InChIKeyUOKNMJVBPWUXCB-UHFFFAOYSA-N
XLogP6.00
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064538
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 135447388
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one
CID 801261
4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064793
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one
CID 75137178
5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135504610
6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 135420645
2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one
CID 1224719
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507
2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 3382705

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 126040999) is 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC1=Nc2ccc(C)cc2C1=Cc1c(C)[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1=O.
What is the InChIKey of 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is UOKNMJVBPWUXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N3O/c1-8-4-5-14-13(6-8)11(9(2)30-14)7-12-10(3)31-32(21(12)33)20-18(25)16(23)15(22(27,28)29)17(24)19(20)26/h4-7,31H,1-3H3.
What are the key properties of 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 469.36 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 126040999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).