3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one

C12H8BrF3N4O — CID 79341877

IUPAC3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(-n3ccc(C(F)(F)F)n3)c(Br)cc21
InChIInChI=1S/C12H8BrF3N4O/c13-6-3-5-7(18-11(21)10(5)17)4-8(6)20-2-1-9(19-20)12(14,15)16/h1-4,10H,17H2,(H,18,21)
InChIKeyVFABIEIWYDKZJI-UHFFFAOYSA-N
MW361.12 g/mol
LogP2.61
Rot. Bonds1

About 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one

3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one (PubChem CID 79341877) has the molecular formula C12H8BrF3N4O and a molecular weight of 361.12 g/mol. Its IUPAC name is 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one
PubChem CID79341877
Molecular FormulaC12H8BrF3N4O
Molecular Weight361.12 g/mol
Exact Mass359.98
IUPAC Name3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(-n3ccc(C(F)(F)F)n3)c(Br)cc21
InChIInChI=1S/C12H8BrF3N4O/c13-6-3-5-7(18-11(21)10(5)17)4-8(6)20-2-1-9(19-20)12(14,15)16/h1-4,10H,17H2,(H,18,21)
InChIKeyVFABIEIWYDKZJI-UHFFFAOYSA-N
XLogP2.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one (CID 79341877) is 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one is NC1C(=O)Nc2cc(-n3ccc(C(F)(F)F)n3)c(Br)cc21.
What is the InChIKey of 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one?
The InChIKey is VFABIEIWYDKZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4O/c13-6-3-5-7(18-11(21)10(5)17)4-8(6)20-2-1-9(19-20)12(14,15)16/h1-4,10H,17H2,(H,18,21).
What are the key properties of 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one?
3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one has a molecular weight of 361.12 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79341877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).