1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

C22H22F3N3O3 — CID 25027339

IUPAC1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22F3N3O3/c1-12-16(18(30)28(26-12)13-8-6-5-7-9-13)21(22(23,24)25)17-14(27(4)19(21)31)10-20(2,3)11-15(17)29/h5-9,26H,10-11H2,1-4H3
InChIKeyCGGUJOHFSCOJKD-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.39
Rot. Bonds2

About 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (PubChem CID 25027339) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.

Molecular Properties

Compound Name1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
PubChem CID25027339
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22F3N3O3/c1-12-16(18(30)28(26-12)13-8-6-5-7-9-13)21(22(23,24)25)17-14(27(4)19(21)31)10-20(2,3)11-15(17)29/h5-9,26H,10-11H2,1-4H3
InChIKeyCGGUJOHFSCOJKD-UHFFFAOYSA-N
XLogP3.39
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The IUPAC name of 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (CID 25027339) is 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.
What is the SMILES notation for 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The canonical SMILES for 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The InChIKey is CGGUJOHFSCOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-12-16(18(30)28(26-12)13-8-6-5-7-9-13)21(22(23,24)25)17-14(27(4)19(21)31)10-20(2,3)11-15(17)29/h5-9,26H,10-11H2,1-4H3.
What are the key properties of 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione has a molecular weight of 433.43 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is sourced from PubChem (CID 25027339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).